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PUBCHEM-ZINC02020839

 MMsINC code: MMs02856174
Type: Neutral
Formula: C13H14O3
SMILES:   Oc1c(cc(cc1CC=C)C(O)=O)CC=C
InChI:   InChI=1/C13H14O3/c1-3-5-9-7-11(13(15)16)8-10(6-4-2)12(9)14/h3-4,7-8,14H,1-2,5-6H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.252 g/mol  logS: -3.30865  SlogP: 2.54734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850089  Sterimol/B1: 2.46614  Sterimol/B2: 3.28684  Sterimol/B3: 3.46646
  Sterimol/B4: 6.99348  Sterimol/L: 13.0705 
 
 Surface and Volume Properties
  Accessible surface: 450.12  Positive charged surface: 272.286  Negative charged surface: 177.834  Volume: 220.5
  Hydrophobic surface: 228.851  Hydrophilic surface: 221.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02856175
PUBCHEM-ZINC02020839