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PUBCHEM-ZINC03647630

 MMsINC code: MMs03033234
Type: Neutral
Formula: C6H7NO3
SMILES:   OC(=O)C(NC(=O)C)C#C
InChI:   InChI=1/C6H7NO3/c1-3-5(6(9)10)7-4(2)8/h1,5H,2H3,(H,7,8)(H,9,10)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.126 g/mol  logS: -0.68496  SlogP: -0.791092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103733  Sterimol/B1: 2.56961  Sterimol/B2: 3.37495  Sterimol/B3: 3.50496
  Sterimol/B4: 5.0016  Sterimol/L: 10.1465 
 
 Surface and Volume Properties
  Accessible surface: 330.981  Positive charged surface: 167.841  Negative charged surface: 163.14  Volume: 130.75
  Hydrophobic surface: 177.654  Hydrophilic surface: 153.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03033235
PUBCHEM-ZINC03647630