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IBS-ZINC00001782

 MMsINC code: MMs01728256
Type: Neutral
Formula: C19H12O2
SMILES:   O=C1c2c(cccc2)C(=O)C1c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H12O2/c20-18-15-9-3-4-10-16(15)19(21)17(18)14-11-5-7-12-6-1-2-8-13(12)14/h1-11,17H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.303 g/mol  logS: -5.72535  SlogP: 4.0026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935199  Sterimol/B1: 3.50895  Sterimol/B2: 4.09375  Sterimol/B3: 4.13053
  Sterimol/B4: 5.91921  Sterimol/L: 14.6702 
 
 Surface and Volume Properties
  Accessible surface: 487.145  Positive charged surface: 226.796  Negative charged surface: 250.416  Volume: 264.625
  Hydrophobic surface: 412.112  Hydrophilic surface: 75.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01728257
IBS-ZINC00001782