logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


KEYORGANICS-ZINC02529044

 MMsINC code: MMs02110422
Type: Neutral
Formula: C27H27NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(O)=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C27H27NO4/c1-17(2)18-11-13-19(14-12-18)25(15-26(29)30)28-27(31)32-16-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,17,24-25H,15-16H2,1-2H3,(H,28,31)(H,29,30)/t25-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=75.5097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.516 g/mol  logS: -7.24266  SlogP: 5.96  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108623  Sterimol/B1: 2.06503  Sterimol/B2: 5.02379  Sterimol/B3: 5.41596
  Sterimol/B4: 9.11857  Sterimol/L: 20.3591 
 
 Surface and Volume Properties
  Accessible surface: 748.516  Positive charged surface: 446.177  Negative charged surface: 292.744  Volume: 423.625
  Hydrophobic surface: 583.288  Hydrophilic surface: 165.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02110423
KEYORGANICS-ZINC02529044