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NANOSIN-ZINC01506285

 MMsINC code: MMs02195102
Type: Neutral
Formula: C13H8O3
SMILES:   O1c2c(cccc2)C(=O)C=C1c1ccoc1
InChI:   InChI=1/C13H8O3/c14-11-7-13(9-5-6-15-8-9)16-12-4-2-1-3-10(11)12/h1-8H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.204 g/mol  logS: -4.14714  SlogP: 2.8958  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.76307e-07  Sterimol/B1: 2.09888  Sterimol/B2: 2.10018  Sterimol/B3: 3.95503
  Sterimol/B4: 4.96607  Sterimol/L: 13.1893 
 
 Surface and Volume Properties
  Accessible surface: 405.249  Positive charged surface: 183.394  Negative charged surface: 221.855  Volume: 196
  Hydrophobic surface: 347.311  Hydrophilic surface: 57.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.