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ENAMINE-ZINC04204566

 MMsINC code: MMs01533345
Type: Tautomer
Formula: C13H13O3-
SMILES:   O=C(CCC(=O)[O-])c1cc2CCCc2cc1
InChI:   InChI=1/C13H14O3/c14-12(6-7-13(15)16)11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.244 g/mol  logS: -3.07094  SlogP: 0.88804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246793  Sterimol/B1: 2.61072  Sterimol/B2: 2.92081  Sterimol/B3: 3.06608
  Sterimol/B4: 4.92554  Sterimol/L: 15.1858 
 
 Surface and Volume Properties
  Accessible surface: 432.966  Positive charged surface: 255.611  Negative charged surface: 177.355  Volume: 211.625
  Hydrophobic surface: 303.397  Hydrophilic surface: 129.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs01533344
ENAMINE-ZINC04204566