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CHEMBRIDGE-ZINC04195725

 MMsINC code: MMs00765703
Type: Neutral
Formula: C13H22N2O2
SMILES:   O1CCN(CC1)CC(=O)NC1C2CC(C1)CC2
InChI:   InChI=1/C13H22N2O2/c16-13(9-15-3-5-17-6-4-15)14-12-8-10-1-2-11(12)7-10/h10-12H,1-9H2,(H,14,16)/t10-,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=86.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.331 g/mol  logS: -1.52335  SlogP: 0.6234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862239  Sterimol/B1: 2.29511  Sterimol/B2: 3.20394  Sterimol/B3: 4.57265
  Sterimol/B4: 4.83057  Sterimol/L: 14.4582 
 
 Surface and Volume Properties
  Accessible surface: 469.244  Positive charged surface: 391.079  Negative charged surface: 78.1654  Volume: 244.125
  Hydrophobic surface: 422.265  Hydrophilic surface: 46.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00765704
CHEMBRIDGE-ZINC04195725