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PUBCHEM-ZINC05012858

 MMsINC code: MMs03189523
Type: Tautomer
Formula: C18H24O6
SMILES:   O=C1CC(=O)C(C(OCC)=O)C(C1C(OCC)=O)C1CCC=CC1
InChI:   InChI=1/C18H24O6/c1-3-23-17(21)15-12(19)10-13(20)16(18(22)24-4-2)14(15)11-8-6-5-7-9-11/h5-6,11,14-16H,3-4,7-10H2,1-2H3/t11-,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.384 g/mol  logS: -3.29445  SlogP: 1.8594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156553  Sterimol/B1: 2.38887  Sterimol/B2: 3.6239  Sterimol/B3: 4.39328
  Sterimol/B4: 9.96552  Sterimol/L: 15.1198 
 
 Surface and Volume Properties
  Accessible surface: 573.773  Positive charged surface: 392.62  Negative charged surface: 181.153  Volume: 314.625
  Hydrophobic surface: 394.117  Hydrophilic surface: 179.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03189521
PUBCHEM-ZINC05012858