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ENAMINE-ZINC04100640

 MMsINC code: MMs01531249
Type: Neutral
Formula: C11H11O3-
SMILES:   O1c2c(cccc2C(=O)[O-])C(C)C1C
InChI:   InChI=1/C11H12O3/c1-6-7(2)14-10-8(6)4-3-5-9(10)11(12)13/h3-7H,1-2H3,(H,12,13)/p-1/t6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.206 g/mol  logS: -2.37796  SlogP: 0.9345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208077  Sterimol/B1: 2.42114  Sterimol/B2: 2.81477  Sterimol/B3: 4.50888
  Sterimol/B4: 5.72409  Sterimol/L: 10.2473 
 
 Surface and Volume Properties
  Accessible surface: 385.097  Positive charged surface: 220.399  Negative charged surface: 164.698  Volume: 181.875
  Hydrophobic surface: 254.26  Hydrophilic surface: 130.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01531250
ENAMINE-ZINC04100640