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PUBCHEM-ZINC02166949

 MMsINC code: MMs02879134
Type: Neutral
Formula: C9H21NO2
SMILES:   OC(CN(CCC)CCC)CO
InChI:   InChI=1/C9H21NO2/c1-3-5-10(6-4-2)7-9(12)8-11/h9,11-12H,3-8H2,1-2H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=36.2256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.272 g/mol  logS: -0.14131  SlogP: 0.4616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126106  Sterimol/B1: 2.16745  Sterimol/B2: 3.12106  Sterimol/B3: 3.35305
  Sterimol/B4: 8.88444  Sterimol/L: 11.4045 
 
 Surface and Volume Properties
  Accessible surface: 424.652  Positive charged surface: 331.787  Negative charged surface: 92.8655  Volume: 196.5
  Hydrophobic surface: 288.589  Hydrophilic surface: 136.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02879135
PUBCHEM-ZINC02166949