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PUBCHEM-ZINC05553982

 MMsINC code: MMs03305416
Type: Ionized
Formula: C10H16NO2-
SMILES:   O=C([O-])C1=NCC(CC1)CCCC
InChI:   InChI=1/C10H17NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h8H,2-7H2,1H3,(H,12,13)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=44.8208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -2.45468  SlogP: 0.7775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603853  Sterimol/B1: 2.56462  Sterimol/B2: 3.40151  Sterimol/B3: 3.49223
  Sterimol/B4: 4.35173  Sterimol/L: 14.1858 
 
 Surface and Volume Properties
  Accessible surface: 407.154  Positive charged surface: 284.884  Negative charged surface: 122.27  Volume: 191.125
  Hydrophobic surface: 274.049  Hydrophilic surface: 133.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03305415
PUBCHEM-ZINC05553982