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NCID-ZINC01687428

 MMsINC code: MMs02320137
Type: Neutral
Formula: C7H13NO3
SMILES:   OC(=O)CCC(=O)NC(C)C
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)

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Potential Energy
Epot(MMFF94)=-6.27926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.17721  SlogP: 0.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634381  Sterimol/B1: 2.26912  Sterimol/B2: 2.5084  Sterimol/B3: 3.48004
  Sterimol/B4: 4.57248  Sterimol/L: 12.9864 
 
 Surface and Volume Properties
  Accessible surface: 372.913  Positive charged surface: 254.31  Negative charged surface: 118.604  Volume: 158.375
  Hydrophobic surface: 189.596  Hydrophilic surface: 183.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02320138
NCID-ZINC01687428