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CHEMBRIDGE-ZINC02819423

 MMsINC code: MMs00718556
Type: Neutral
Formula: C13H19NO3
SMILES:   O(C)c1ccc(cc1)C(=O)NCCCOCC
InChI:   InChI=1/C13H19NO3/c1-3-17-10-4-9-14-13(15)11-5-7-12(16-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -2.25301  SlogP: 1.8516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123074  Sterimol/B1: 2.37551  Sterimol/B2: 2.37596  Sterimol/B3: 2.37769
  Sterimol/B4: 5.90049  Sterimol/L: 18.501 
 
 Surface and Volume Properties
  Accessible surface: 519.663  Positive charged surface: 386.01  Negative charged surface: 133.653  Volume: 245.125
  Hydrophobic surface: 433.896  Hydrophilic surface: 85.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.