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NCID-ZINC01690075

 MMsINC code: MMs02322430
Type: Neutral
Formula: C5H7NO3
SMILES:   OC(=O)\C=C\NC(=O)C
InChI:   InChI=1/C5H7NO3/c1-4(7)6-3-2-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)/b3-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.17013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.115 g/mol  logS: -0.03888  SlogP: -0.2792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134392  Sterimol/B1: 2.37487  Sterimol/B2: 2.37524  Sterimol/B3: 2.85827
  Sterimol/B4: 3.60006  Sterimol/L: 11.5954 
 
 Surface and Volume Properties
  Accessible surface: 305.338  Positive charged surface: 164.776  Negative charged surface: 140.562  Volume: 117.375
  Hydrophobic surface: 145.338  Hydrophilic surface: 160
 
 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


MMs02322431
NCID-ZINC01690075