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NCID-ZINC01616468

MMsINC code: MMs02265932

Type: Neutral
Formula: C12H10O2
SMILES:   O1c2c(C=C(CC=C)C1=O)cccc2
InChI:   InChI=1/C12H10O2/c1-2-5-10-8-9-6-3-4-7-11(9)14-12(10)13/h2-4,6-8H,1,5H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.5064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.21 g/mol  logS: -3.78564  SlogP: 2.5651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530511  Sterimol/B1: 2.42651  Sterimol/B2: 3.62188  Sterimol/B3: 3.78164
  Sterimol/B4: 4.0641  Sterimol/L: 12.7734 
 
 Surface and Volume Properties
  Accessible surface: 389.632  Positive charged surface: 220.244  Negative charged surface: 169.389  Volume: 185.25
  Hydrophobic surface: 289.002  Hydrophilic surface: 100.63
 
 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.