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NCID-ZINC01713141

 MMsINC code: MMs02339716
Type: Neutral
Formula: C13H23NO2
SMILES:   O=C(CC1NC(CCC1)CC(=O)CC)CC
InChI:   InChI=1/C13H23NO2/c1-3-12(15)8-10-6-5-7-11(14-10)9-13(16)4-2/h10-11,14H,3-9H2,1-2H3/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=23.7961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.332 g/mol  logS: -0.95643  SlogP: 2.2355  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132286  Sterimol/B1: 2.33007  Sterimol/B2: 3.02458  Sterimol/B3: 3.60177
  Sterimol/B4: 8.82427  Sterimol/L: 12.4266 
 
 Surface and Volume Properties
  Accessible surface: 462.187  Positive charged surface: 356.969  Negative charged surface: 105.218  Volume: 241.875
  Hydrophobic surface: 384.312  Hydrophilic surface: 77.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02339717
NCID-ZINC01713141