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


PUBCHEM-ZINC02583170

 MMsINC code: MMs02904377
Type: Neutral
Formula: C23H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC1CCCC1)C(O)=O
InChI:   InChI=1/C23H25NO4/c25-22(26)21(13-15-7-1-2-8-15)24-23(27)28-14-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,15,20-21H,1-2,7-8,13-14H2,(H,24,27)(H,25,26)/t21-/m0/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)=78.5269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -6.5763  SlogP: 4.5586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118712  Sterimol/B1: 3.3239  Sterimol/B2: 3.91823  Sterimol/B3: 5.16476
  Sterimol/B4: 7.41519  Sterimol/L: 16.9583 
 
 Surface and Volume Properties
  Accessible surface: 666.786  Positive charged surface: 412.601  Negative charged surface: 244.453  Volume: 373.5
  Hydrophobic surface: 548.899  Hydrophilic surface: 117.887
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02904378
PUBCHEM-ZINC02583170