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NIH-ZINC00266714

 MMsINC code: MMs02520937
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-/m1/s1

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Potential Energy
Epot(MMFF94)=32.3723 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: 0.188816  Sterimol/B1: 2.6339  Sterimol/B2: 4.06753  Sterimol/B3: 4.23085
  Sterimol/B4: 4.31293  Sterimol/L: 10.6001 
 
 Surface and Volume Properties
  Accessible surface: 376.675  Positive charged surface: 246.061  Negative charged surface: 130.615  Volume: 187.75
  Hydrophobic surface: 277.744  Hydrophilic surface: 98.931
 
 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:


MMs02520936
NIH-ZINC00266714