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ASINEX-ZINC00204603

 MMsINC code: MMs00091901
Type: Neutral
Formula: C12H12O3
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.225 g/mol  logS: -3.80892  SlogP: 2.67671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747203  Sterimol/B1: 3.17535  Sterimol/B2: 3.31975  Sterimol/B3: 4.17694
  Sterimol/B4: 4.78654  Sterimol/L: 12.3616 
 
 Surface and Volume Properties
  Accessible surface: 401.455  Positive charged surface: 227.712  Negative charged surface: 170.266  Volume: 197.875
  Hydrophobic surface: 302.506  Hydrophilic surface: 98.949
 
 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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Ions/Tautomers related molecules


MMs00091902
ASINEX-ZINC00204603