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NCID-ZINC01694572

 MMsINC code: MMs02325743
Type: Neutral
Formula: C4H9NO4
SMILES:   O(C(=O)N(CO)CO)C
InChI:   InChI=1/C4H9NO4/c1-9-4(8)5(2-6)3-7/h6-7H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-28.5163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.119 g/mol  logS: 1.26014  SlogP: -1.0456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975703  Sterimol/B1: 2.60304  Sterimol/B2: 2.66019  Sterimol/B3: 3.22069
  Sterimol/B4: 4.45491  Sterimol/L: 9.60599 
 
 Surface and Volume Properties
  Accessible surface: 316.663  Positive charged surface: 254.81  Negative charged surface: 61.8535  Volume: 119.875
  Hydrophobic surface: 154.646  Hydrophilic surface: 162.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.