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PUBCHEM-ZINC03627071

 MMsINC code: MMs03026013
Type: Neutral
Formula: C16H18O6
SMILES:   O1C2CCC1C(C(O)=O)C2C(OCc1cc(OC)ccc1)=O
InChI:   InChI=1/C16H18O6/c1-20-10-4-2-3-9(7-10)8-21-16(19)14-12-6-5-11(22-12)13(14)15(17)18/h2-4,7,11-14H,5-6,8H2,1H3,(H,17,18)/t11-,12+,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.314 g/mol  logS: -2.16965  SlogP: 1.883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682288  Sterimol/B1: 2.73097  Sterimol/B2: 2.74936  Sterimol/B3: 4.4185
  Sterimol/B4: 5.91725  Sterimol/L: 16.054 
 
 Surface and Volume Properties
  Accessible surface: 520.306  Positive charged surface: 356.398  Negative charged surface: 163.909  Volume: 279.875
  Hydrophobic surface: 391.176  Hydrophilic surface: 129.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03026014
PUBCHEM-ZINC03627071