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COMGENEX-ZINC06727845

 MMsINC code: MMs01196084
Type: Neutral
Formula: C14H21NO3
SMILES:   O1CCCC1C(=O)N(Cc1occc1)CC(C)C
InChI:   InChI=1/C14H21NO3/c1-11(2)9-15(10-12-5-3-7-17-12)14(16)13-6-4-8-18-13/h3,5,7,11,13H,4,6,8-10H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=67.6906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.60236  SlogP: 2.7096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143169  Sterimol/B1: 2.21638  Sterimol/B2: 2.2493  Sterimol/B3: 4.46809
  Sterimol/B4: 8.00755  Sterimol/L: 13.1513 
 
 Surface and Volume Properties
  Accessible surface: 481.548  Positive charged surface: 318.221  Negative charged surface: 163.327  Volume: 256.25
  Hydrophobic surface: 397.049  Hydrophilic surface: 84.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.