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PUBCHEM-ZINC04530129

 MMsINC code: MMs03129344
Type: Tautomer
Formula: C15H24O5
SMILES:   OC1=CC(=O)CC(CCC(OC)(C)C)C1C(OCC)=O
InChI:   InChI=1/C15H24O5/c1-5-20-14(18)13-10(6-7-15(2,3)19-4)8-11(16)9-12(13)17/h9-10,13,17H,5-8H2,1-4H3/t10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.352 g/mol  logS: -1.90134  SlogP: 2.4018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0867912  Sterimol/B1: 2.43996  Sterimol/B2: 3.86637  Sterimol/B3: 3.8682
  Sterimol/B4: 9.41533  Sterimol/L: 14.0281 
 
 Surface and Volume Properties
  Accessible surface: 532.309  Positive charged surface: 381.039  Negative charged surface: 151.27  Volume: 281.625
  Hydrophobic surface: 370.964  Hydrophilic surface: 161.345
 
 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:


MMs03129342
PUBCHEM-ZINC04530129