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NCID-ZINC04887022

 MMsINC code: MMs02412423
Type: Neutral
Formula: C9H15NO2
SMILES:   OC(=O)C1C2N(C(CC1)CC2)C
InChI:   InChI=1/C9H15NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=25.0565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -0.34551  SlogP: 0.9438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300376  Sterimol/B1: 2.45169  Sterimol/B2: 2.5576  Sterimol/B3: 4.20313
  Sterimol/B4: 5.43136  Sterimol/L: 10.4832 
 
 Surface and Volume Properties
  Accessible surface: 345.302  Positive charged surface: 269.636  Negative charged surface: 75.6661  Volume: 168.25
  Hydrophobic surface: 256.95  Hydrophilic surface: 88.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.