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IFLAB-ZINC04032021

 MMsINC code: MMs02007716
Type: Tautomer
Formula: C7H11NO3
SMILES:   OC(=O)CN\C(=C/C(=O)C)\C
InChI:   InChI=1/C7H11NO3/c1-5(3-6(2)9)8-4-7(10)11/h3,8H,4H2,1-2H3,(H,10,11)/b5-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.27076  SlogP: 0.1534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.027733  Sterimol/B1: 1.969  Sterimol/B2: 2.33552  Sterimol/B3: 2.49549
  Sterimol/B4: 5.24576  Sterimol/L: 12.6443 
 
 Surface and Volume Properties
  Accessible surface: 355.914  Positive charged surface: 219.655  Negative charged surface: 136.259  Volume: 150.625
  Hydrophobic surface: 205.122  Hydrophilic surface: 150.792
 
 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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Parent related molecule:


MMs02007715
IFLAB-ZINC04032021