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PUBCHEM-ZINC05592092

 MMsINC code: MMs03316287
Type: Neutral
Formula: C7H13NO3
SMILES:   O(C(=O)C(=O)NC(C)C)CC
InChI:   InChI=1/C7H13NO3/c1-4-11-7(10)6(9)8-5(2)3/h5H,4H2,1-3H3,(H,8,9)

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Potential Energy
Epot(MMFF94)=29.1808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -1.15291  SlogP: 0.0741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521401  Sterimol/B1: 2.60981  Sterimol/B2: 3.15318  Sterimol/B3: 3.31661
  Sterimol/B4: 3.66475  Sterimol/L: 13.2261 
 
 Surface and Volume Properties
  Accessible surface: 381.067  Positive charged surface: 262.06  Negative charged surface: 119.007  Volume: 159.625
  Hydrophobic surface: 223.743  Hydrophilic surface: 157.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.