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PUBCHEM-ZINC04097433

 MMsINC code: MMs03090406
Type: Neutral
Formula: C13H12O2
SMILES:   OC1C2=C(Cc3c2cccc3)C=CC1O
InChI:   InChI=1/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.237 g/mol  logS: -2.63034  SlogP: 1.28787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661666  Sterimol/B1: 3.13588  Sterimol/B2: 3.26146  Sterimol/B3: 4.24827
  Sterimol/B4: 4.3694  Sterimol/L: 11.9181 
 
 Surface and Volume Properties
  Accessible surface: 398.414  Positive charged surface: 262.761  Negative charged surface: 135.653  Volume: 196.75
  Hydrophobic surface: 307.642  Hydrophilic surface: 90.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.