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CHEMBRIDGE-ZINC00438032

 MMsINC code: MMs00615094
Type: Neutral
Formula: C15H19NO4
SMILES:   O(CC)c1ccc(OCC)cc1CC(C#N)C(OC)=O
InChI:   InChI=1/C15H19NO4/c1-4-19-13-6-7-14(20-5-2)11(9-13)8-12(10-16)15(17)18-3/h6-7,9,12H,4-5,8H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -2.71711  SlogP: 2.33925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466844  Sterimol/B1: 3.22862  Sterimol/B2: 3.26217  Sterimol/B3: 3.32036
  Sterimol/B4: 8.35155  Sterimol/L: 15.9806 
 
 Surface and Volume Properties
  Accessible surface: 549.066  Positive charged surface: 381.937  Negative charged surface: 167.129  Volume: 275.875
  Hydrophobic surface: 402.204  Hydrophilic surface: 146.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.