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NCID-ZINC05460252

 MMsINC code: MMs02463706
Type: Tautomer
Formula: C14H20O6
SMILES:   OC1=CC(=O)C(CC1CC(OCC)=O)(C(OCC)=O)C
InChI:   InChI=1/C14H20O6/c1-4-19-12(17)6-9-8-14(3,13(18)20-5-2)11(16)7-10(9)15/h7,9,15H,4-6,8H2,1-3H3/t9-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.308 g/mol  logS: -1.51981  SlogP: 1.5399  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0760569  Sterimol/B1: 2.27853  Sterimol/B2: 2.94901  Sterimol/B3: 4.18748
  Sterimol/B4: 6.73054  Sterimol/L: 16.9725 
 
 Surface and Volume Properties
  Accessible surface: 524.766  Positive charged surface: 354.08  Negative charged surface: 170.687  Volume: 263.875
  Hydrophobic surface: 335.445  Hydrophilic surface: 189.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02463705
NCID-ZINC05460252