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PUBCHEM-ZINC02140865

 MMsINC code: MMs02875966
Type: Tautomer
Formula: C8H10O3
SMILES:   O=C1CCCC(=O)C1=C(O)C
InChI:   InChI=1/C8H10O3/c1-5(9)8-6(10)3-2-4-7(8)11/h9H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.165 g/mol  logS: -0.56454  SlogP: 1.1405  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101479  Sterimol/B1: 2.73384  Sterimol/B2: 2.8922  Sterimol/B3: 3.24287
  Sterimol/B4: 4.7467  Sterimol/L: 9.93547 
 
 Surface and Volume Properties
  Accessible surface: 323.989  Positive charged surface: 192.981  Negative charged surface: 131.007  Volume: 144.125
  Hydrophobic surface: 223.177  Hydrophilic surface: 100.812
 
 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:


MMs02875964
PUBCHEM-ZINC02140865