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CHEMBRIDGE-ZINC02485620

 MMsINC code: MMs00710486
Type: Neutral
Formula: C12H14O3
SMILES:   O(CCCC=C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H14O3/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h2,5-8H,1,3-4,9H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.241 g/mol  logS: -2.61148  SlogP: 2.7298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201866  Sterimol/B1: 2.20406  Sterimol/B2: 3.08015  Sterimol/B3: 3.26809
  Sterimol/B4: 4.64467  Sterimol/L: 16.1771 
 
 Surface and Volume Properties
  Accessible surface: 456.469  Positive charged surface: 277.197  Negative charged surface: 179.271  Volume: 209.25
  Hydrophobic surface: 300.921  Hydrophilic surface: 155.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00710487
CHEMBRIDGE-ZINC02485620