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


NCID-ZINC05537755

 MMsINC code: MMs02470808
Type: Neutral
Formula: C25H28O4
SMILES:   OC(=O)c1cc2CCCCc2cc1CC(Cc1cc2CCCCc2cc1)C(O)=O
InChI:   InChI=1/C25H28O4/c26-24(27)22(12-16-9-10-17-5-1-2-6-18(17)11-16)14-21-13-19-7-3-4-8-20(19)15-23(21)25(28)29/h9-11,13,15,22H,1-8,12,14H2,(H,26,27)(H,28,29)/t22-/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)=68.3987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.495 g/mol  logS: -6.72348  SlogP: 4.62822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830708  Sterimol/B1: 4.07438  Sterimol/B2: 4.08491  Sterimol/B3: 4.20817
  Sterimol/B4: 6.24891  Sterimol/L: 17.9368 
 
 Surface and Volume Properties
  Accessible surface: 656.448  Positive charged surface: 458.685  Negative charged surface: 197.763  Volume: 387.75
  Hydrophobic surface: 528.65  Hydrophilic surface: 127.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02470809
NCID-ZINC05537755