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NCID-ZINC01571223

 MMsINC code: MMs02231393
Type: Neutral
Formula: C7H8O3
SMILES:   O1C(C)=C(O)C(=O)C=C1C
InChI:   InChI=1/C7H8O3/c1-4-3-6(8)7(9)5(2)10-4/h3,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.138 g/mol  logS: -1.24334  SlogP: 1.279  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.038958  Sterimol/B1: 2.51204  Sterimol/B2: 2.51245  Sterimol/B3: 3.22482
  Sterimol/B4: 5.36053  Sterimol/L: 9.33899 
 
 Surface and Volume Properties
  Accessible surface: 315.324  Positive charged surface: 181.648  Negative charged surface: 133.676  Volume: 131.125
  Hydrophobic surface: 231.574  Hydrophilic surface: 83.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.