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PUBCHEM-ZINC00199212

 MMsINC code: MMs02638587
Type: Ionized
Formula: C9H19N2O+
SMILES:   O=C1NCCCCC1C([NH3+])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)/p+1/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.70843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.264 g/mol  logS: -0.46969  SlogP: -0.0768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104383  Sterimol/B1: 3.0522  Sterimol/B2: 3.24616  Sterimol/B3: 3.29575
  Sterimol/B4: 4.89484  Sterimol/L: 11.2839 
 
 Surface and Volume Properties
  Accessible surface: 379.057  Positive charged surface: 313.666  Negative charged surface: 65.391  Volume: 184.875
  Hydrophobic surface: 258.245  Hydrophilic surface: 120.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs02638586
PUBCHEM-ZINC00199212