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ASINEX-ZINC04201314

 MMsINC code: MMs00317551
Type: Neutral
Formula: C12H14O3
SMILES:   O(CC(O)=O)c1c2CCCCc2ccc1
InChI:   InChI=1/C12H14O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7H,1-2,4,6,8H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.241 g/mol  logS: -2.99389  SlogP: 2.02874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401802  Sterimol/B1: 2.54925  Sterimol/B2: 2.91293  Sterimol/B3: 2.99361
  Sterimol/B4: 7.14543  Sterimol/L: 13.0191 
 
 Surface and Volume Properties
  Accessible surface: 416.385  Positive charged surface: 279.19  Negative charged surface: 137.195  Volume: 201.125
  Hydrophobic surface: 313.417  Hydrophilic surface: 102.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00317552
ASINEX-ZINC04201314