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PUBCHEM-ZINC02030703

 MMsINC code: MMs02858869
Type: Neutral
Formula: C15H20O6
SMILES:   O(C)c1c(cccc1OC)CC(CC(O)=O)C(OCC)=O
InChI:   InChI=1/C15H20O6/c1-4-21-15(18)11(9-13(16)17)8-10-6-5-7-12(19-2)14(10)20-3/h5-7,11H,4,8-9H2,1-3H3,(H,16,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.319 g/mol  logS: -1.89029  SlogP: 1.90027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142214  Sterimol/B1: 2.4582  Sterimol/B2: 2.48842  Sterimol/B3: 5.24925
  Sterimol/B4: 9.00908  Sterimol/L: 13.8398 
 
 Surface and Volume Properties
  Accessible surface: 542.068  Positive charged surface: 415.097  Negative charged surface: 126.971  Volume: 281.25
  Hydrophobic surface: 412.818  Hydrophilic surface: 129.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs02858870
PUBCHEM-ZINC02030703