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PUBCHEM-ZINC06482977

 MMsINC code: MMs03759359
Type: Neutral
Formula: C10H20NO2+
SMILES:   OC(=O)CC(C[N+](C)(C)C)C1CC1
InChI:   InChI=1/C10H19NO2/c1-11(2,3)7-9(6-10(12)13)8-4-5-8/h8-9H,4-7H2,1-3H3/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=63.3486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.275 g/mol  logS: -0.56775  SlogP: 1.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217052  Sterimol/B1: 3.06528  Sterimol/B2: 3.20448  Sterimol/B3: 3.59296
  Sterimol/B4: 6.26735  Sterimol/L: 10.4005 
 
 Surface and Volume Properties
  Accessible surface: 392.47  Positive charged surface: 317.772  Negative charged surface: 74.6975  Volume: 201.75
  Hydrophobic surface: 228.487  Hydrophilic surface: 163.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs03759360
PUBCHEM-ZINC06482977