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ASINEX-ZINC04201317

 MMsINC code: MMs00317553
Type: Neutral
Formula: C12H14O3
SMILES:   O(CC(O)=O)c1cc2CCCCc2cc1
InChI:   InChI=1/C12H14O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h5-7H,1-4,8H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.241 g/mol  logS: -3.30734  SlogP: 2.02874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293236  Sterimol/B1: 2.90313  Sterimol/B2: 2.98627  Sterimol/B3: 3.04386
  Sterimol/B4: 5.05094  Sterimol/L: 14.4256 
 
 Surface and Volume Properties
  Accessible surface: 421.804  Positive charged surface: 279.709  Negative charged surface: 142.096  Volume: 202.375
  Hydrophobic surface: 310.343  Hydrophilic surface: 111.461
 
 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


MMs00317554
ASINEX-ZINC04201317