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NCID-ZINC05051977

 MMsINC code: MMs02433625
Type: Tautomer
Formula: C14H14O5
SMILES:   Oc1c(cc(cc1C(=O)C)/C(/O)=C/C(=O)C)C(=O)C
InChI:   InChI=1/C14H14O5/c1-7(15)4-13(18)10-5-11(8(2)16)14(19)12(6-10)9(3)17/h4-6,18-19H,1-3H3/b13-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.261 g/mol  logS: -2.13964  SlogP: 2.2853  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0186721  Sterimol/B1: 2.38272  Sterimol/B2: 2.62876  Sterimol/B3: 3.72112
  Sterimol/B4: 7.03704  Sterimol/L: 13.5069 
 
 Surface and Volume Properties
  Accessible surface: 483.31  Positive charged surface: 273.309  Negative charged surface: 210  Volume: 241.125
  Hydrophobic surface: 309.987  Hydrophilic surface: 173.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs02433621
NCID-ZINC05051977