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PUBCHEM-ZINC05566769

 MMsINC code: MMs03308776
Type: Ionized
Formula: C10H16NO2-
SMILES:   O=C([O-])C(N)C=1CCCCCCC=1
InChI:   InChI=1/C10H17NO2/c11-9(10(12)13)8-6-4-2-1-3-5-7-8/h6,9H,1-5,7,11H2,(H,12,13)/p-1/b8-6-/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=71.9688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -2.34061  SlogP: 0.3442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330237  Sterimol/B1: 3.41857  Sterimol/B2: 4.21811  Sterimol/B3: 4.36804
  Sterimol/B4: 4.38306  Sterimol/L: 9.68739 
 
 Surface and Volume Properties
  Accessible surface: 360.283  Positive charged surface: 236.547  Negative charged surface: 123.736  Volume: 188.5
  Hydrophobic surface: 230.654  Hydrophilic surface: 129.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03308775
PUBCHEM-ZINC05566769