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PUBCHEM-ZINC00389791

 MMsINC code: MMs02671443
Type: Neutral
Formula: C5H11NO3
SMILES:   O(CC)C(=O)N(OC)C
InChI:   InChI=1/C5H11NO3/c1-4-9-5(7)6(2)8-3/h4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: -0.31571  SlogP: 0.6361  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0626924  Sterimol/B1: 2.54811  Sterimol/B2: 2.84656  Sterimol/B3: 3.95788
  Sterimol/B4: 4.11891  Sterimol/L: 10.6745 
 
 Surface and Volume Properties
  Accessible surface: 336.578  Positive charged surface: 272.886  Negative charged surface: 63.6922  Volume: 134.375
  Hydrophobic surface: 260.26  Hydrophilic surface: 76.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.