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ASINEX-ZINC00204603

 MMsINC code: MMs00091902
Type: Ionized
Formula: C12H11O3-
SMILES:   o1cc(c2c1cc(cc2C)C)CC(=O)[O-]
InChI:   InChI=1/C12H12O3/c1-7-3-8(2)12-9(5-11(13)14)6-15-10(12)4-7/h3-4,6H,5H2,1-2H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.217 g/mol  logS: -4.06937  SlogP: 1.34201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588605  Sterimol/B1: 2.882  Sterimol/B2: 3.08005  Sterimol/B3: 4.2775
  Sterimol/B4: 4.74869  Sterimol/L: 12.0588 
 
 Surface and Volume Properties
  Accessible surface: 396.735  Positive charged surface: 202.204  Negative charged surface: 189.266  Volume: 196.25
  Hydrophobic surface: 302.572  Hydrophilic surface: 94.163
 
 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:


MMs00091901
ASINEX-ZINC00204603