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PUBCHEM-ZINC05555183

 MMsINC code: MMs03305714
Type: Neutral
Formula: C9H19NO2
SMILES:   O(C(=O)CC(NCCC)C)CC
InChI:   InChI=1/C9H19NO2/c1-4-6-10-8(3)7-9(11)12-5-2/h8,10H,4-7H2,1-3H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=6.32533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.256 g/mol  logS: -0.83097  SlogP: 1.3277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0599996  Sterimol/B1: 2.27149  Sterimol/B2: 2.65016  Sterimol/B3: 3.19553
  Sterimol/B4: 6.93963  Sterimol/L: 13.4616 
 
 Surface and Volume Properties
  Accessible surface: 434.985  Positive charged surface: 333.069  Negative charged surface: 101.915  Volume: 194.125
  Hydrophobic surface: 322.587  Hydrophilic surface: 112.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03305715
PUBCHEM-ZINC05555183