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NCID-ZINC01687428

 MMsINC code: MMs02320138
Type: Ionized
Formula: C7H12NO3-
SMILES:   O=C(NC(C)C)CCC(=O)[O-]
InChI:   InChI=1/C7H13NO3/c1-5(2)8-6(9)3-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=-2.14816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.177 g/mol  logS: -0.43766  SlogP: -0.9589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799187  Sterimol/B1: 2.35336  Sterimol/B2: 2.52723  Sterimol/B3: 3.49789
  Sterimol/B4: 4.5839  Sterimol/L: 12.6051 
 
 Surface and Volume Properties
  Accessible surface: 370.311  Positive charged surface: 232.61  Negative charged surface: 137.701  Volume: 156.25
  Hydrophobic surface: 189.025  Hydrophilic surface: 181.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02320137
NCID-ZINC01687428