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NCID-ZINC01660253

 MMsINC code: MMs02297696
Type: Neutral
Formula: C9H15NO2
SMILES:   O=C1CC2N(C(CC2)C1CO)C
InChI:   InChI=1/C9H15NO2/c1-10-6-2-3-8(10)7(5-11)9(12)4-6/h6-8,11H,2-5H2,1H3/t6-,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=32.0951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: 0.04314  SlogP: 0.0305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284801  Sterimol/B1: 2.41653  Sterimol/B2: 2.5309  Sterimol/B3: 4.06741
  Sterimol/B4: 5.58332  Sterimol/L: 10.5142 
 
 Surface and Volume Properties
  Accessible surface: 348.691  Positive charged surface: 276.394  Negative charged surface: 72.2963  Volume: 167.125
  Hydrophobic surface: 267.528  Hydrophilic surface: 81.163
 
 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


MMs02297697
NCID-ZINC01660253