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NCID-ZINC01641348

 MMsINC code: MMs02283328
Type: Neutral
Formula: C5H7NO3
SMILES:   O=C1N(CO)C(=O)CC1
InChI:   InChI=1/C5H7NO3/c7-3-6-4(8)1-2-5(6)9/h7H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.0803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.115 g/mol  logS: 0.53993  SlogP: -0.9148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113844  Sterimol/B1: 2.63121  Sterimol/B2: 2.64919  Sterimol/B3: 3.13855
  Sterimol/B4: 4.84952  Sterimol/L: 8.64856 
 
 Surface and Volume Properties
  Accessible surface: 288.117  Positive charged surface: 183.994  Negative charged surface: 104.123  Volume: 113
  Hydrophobic surface: 134.759  Hydrophilic surface: 153.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.