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COMGENEX-ZINC04514957

 MMsINC code: MMs01144184
Type: Neutral
Formula: C13H20N2O3
SMILES:   o1cc(cc1)C(=O)N(CCC(=O)NC(C)C)CC
InChI:   InChI=1/C13H20N2O3/c1-4-15(7-5-12(16)14-10(2)3)13(17)11-6-8-18-9-11/h6,8-10H,4-5,7H2,1-3H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=59.9741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.314 g/mol  logS: -2.05979  SlogP: 1.6564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567026  Sterimol/B1: 2.32315  Sterimol/B2: 2.51489  Sterimol/B3: 3.9396
  Sterimol/B4: 6.92048  Sterimol/L: 16.1468 
 
 Surface and Volume Properties
  Accessible surface: 505.333  Positive charged surface: 311.468  Negative charged surface: 193.866  Volume: 253.875
  Hydrophobic surface: 357.942  Hydrophilic surface: 147.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.