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ASINEX-ZINC03887803

 MMsINC code: MMs00292001
Type: Neutral
Formula: C14H14O4
SMILES:   o1c2CCCCc2c2cc(OCC(O)=O)ccc12
InChI:   InChI=1/C14H14O4/c15-14(16)8-17-9-5-6-13-11(7-9)10-3-1-2-4-12(10)18-13/h5-7H,1-4,8H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.262 g/mol  logS: -3.96524  SlogP: 2.77494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205937  Sterimol/B1: 2.89793  Sterimol/B2: 3.00116  Sterimol/B3: 3.31664
  Sterimol/B4: 5.29965  Sterimol/L: 15.9474 
 
 Surface and Volume Properties
  Accessible surface: 465.814  Positive charged surface: 311.788  Negative charged surface: 148.215  Volume: 227.625
  Hydrophobic surface: 343.327  Hydrophilic surface: 122.487
 
 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


MMs00292002
ASINEX-ZINC03887803