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PUBCHEM-ZINC02036782

 MMsINC code: MMs02861425
Type: Neutral
Formula: C10H21NO2
SMILES:   O(C(C)C)C(=O)CCCCCCN
InChI:   InChI=1/C10H21NO2/c1-9(2)13-10(12)7-5-3-4-6-8-11/h9H,3-8,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=4.07839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.283 g/mol  logS: -1.34694  SlogP: 1.8472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0359991  Sterimol/B1: 2.22478  Sterimol/B2: 2.49566  Sterimol/B3: 3.53403
  Sterimol/B4: 4.55118  Sterimol/L: 16.6988 
 
 Surface and Volume Properties
  Accessible surface: 474.089  Positive charged surface: 372.182  Negative charged surface: 101.907  Volume: 210.5
  Hydrophobic surface: 330.566  Hydrophilic surface: 143.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02861426
PUBCHEM-ZINC02036782