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PUBCHEM-ZINC00199212

 MMsINC code: MMs02638586
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C1NCCCCC1C(N)CC
InChI:   InChI=1/C9H18N2O/c1-2-8(10)7-5-3-4-6-11-9(7)12/h7-8H,2-6,10H2,1H3,(H,11,12)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=24.9628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -0.49408  SlogP: 0.64  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118443  Sterimol/B1: 3.02246  Sterimol/B2: 3.20282  Sterimol/B3: 3.47861
  Sterimol/B4: 4.51195  Sterimol/L: 11.1136 
 
 Surface and Volume Properties
  Accessible surface: 372.814  Positive charged surface: 286.844  Negative charged surface: 85.97  Volume: 184.5
  Hydrophobic surface: 245.96  Hydrophilic surface: 126.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02638587
PUBCHEM-ZINC00199212