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ASINEX-ZINC04502658

 MMsINC code: MMs00344406
Type: Ionized
Formula: C12H11O3-
SMILES:   o1c2c(ccc(C)c2C)c(C)c1C(=O)[O-]
InChI:   InChI=1/C12H12O3/c1-6-4-5-9-8(3)11(12(13)14)15-10(9)7(6)2/h4-5H,1-3H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.217 g/mol  logS: -4.00784  SlogP: 1.72156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245284  Sterimol/B1: 2.37868  Sterimol/B2: 2.38017  Sterimol/B3: 3.80641
  Sterimol/B4: 5.43661  Sterimol/L: 11.9041 
 
 Surface and Volume Properties
  Accessible surface: 406.246  Positive charged surface: 209.562  Negative charged surface: 191.076  Volume: 196.625
  Hydrophobic surface: 315.434  Hydrophilic surface: 90.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00344405
ASINEX-ZINC04502658