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CHEMBRIDGE-ZINC01053669

 MMsINC code: MMs00653734
Type: Neutral
Formula: C11H15NO3
SMILES:   O1CCCC1C(NC(=O)c1occc1)C
InChI:   InChI=1/C11H15NO3/c1-8(9-4-2-6-14-9)12-11(13)10-5-3-7-15-10/h3,5,7-9H,2,4,6H2,1H3,(H,12,13)/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=31.3631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -2.30481  SlogP: 1.5769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115153  Sterimol/B1: 2.11078  Sterimol/B2: 2.45479  Sterimol/B3: 4.36902
  Sterimol/B4: 6.61684  Sterimol/L: 12.7774 
 
 Surface and Volume Properties
  Accessible surface: 426.41  Positive charged surface: 277.839  Negative charged surface: 148.572  Volume: 206.25
  Hydrophobic surface: 359.56  Hydrophilic surface: 66.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.