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NCID-ZINC01602179

 MMsINC code: MMs02255062
Type: Ionized
Formula: C7H10NO3-
SMILES:   O=C(N)C1CC(CC1)C(=O)[O-]
InChI:   InChI=1/C7H11NO3/c8-6(9)4-1-2-5(3-4)7(10)11/h4-5H,1-3H2,(H2,8,9)(H,10,11)/p-1/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=12.0638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.161 g/mol  logS: -0.3925  SlogP: -1.3621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131084  Sterimol/B1: 2.41055  Sterimol/B2: 2.94147  Sterimol/B3: 2.95308
  Sterimol/B4: 4.73169  Sterimol/L: 10.8127 
 
 Surface and Volume Properties
  Accessible surface: 332.908  Positive charged surface: 212.316  Negative charged surface: 120.592  Volume: 141.875
  Hydrophobic surface: 142.659  Hydrophilic surface: 190.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02255061
NCID-ZINC01602179