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ENAMINE-ZINC04218487

 MMsINC code: MMs01535441
Type: Tautomer
Formula: C13H12O3
SMILES:   o1c2c(cccc2)c(\C=C\C(O)=O)c1CC
InChI:   InChI=1/C13H12O3/c1-2-11-10(7-8-13(14)15)9-5-3-4-6-12(9)16-11/h3-8H,2H2,1H3,(H,14,15)/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.236 g/mol  logS: -3.82059  SlogP: 3.09297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068914  Sterimol/B1: 2.17392  Sterimol/B2: 2.25338  Sterimol/B3: 3.55264
  Sterimol/B4: 8.60787  Sterimol/L: 11.9228 
 
 Surface and Volume Properties
  Accessible surface: 437.742  Positive charged surface: 253.204  Negative charged surface: 179.68  Volume: 211
  Hydrophobic surface: 301.683  Hydrophilic surface: 136.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01535440
ENAMINE-ZINC04218487