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NIH-ZINC00266716

 MMsINC code: MMs02520939
Type: Ionized
Formula: C10H14NO3-
SMILES:   O=C1N(C(CC1)C(=O)[O-])C1CCCC1
InChI:   InChI=1/C10H15NO3/c12-9-6-5-8(10(13)14)11(9)7-3-1-2-4-7/h7-8H,1-6H2,(H,13,14)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=35.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.226 g/mol  logS: -1.10186  SlogP: -0.3301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203612  Sterimol/B1: 3.04496  Sterimol/B2: 4.01511  Sterimol/B3: 4.07421
  Sterimol/B4: 4.79534  Sterimol/L: 10.5407 
 
 Surface and Volume Properties
  Accessible surface: 381.905  Positive charged surface: 250.335  Negative charged surface: 131.57  Volume: 187
  Hydrophobic surface: 280.041  Hydrophilic surface: 101.864
 
 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:


MMs02520938
NIH-ZINC00266716