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PUBCHEM-ZINC04776209

 MMsINC code: MMs03169721
Type: Neutral
Formula: C14H18O7
SMILES:   O1C2(O)C(OC(OC)C(O)C2O)COC1c1ccccc1
InChI:   InChI=1/C14H18O7/c1-18-13-10(15)11(16)14(17)9(20-13)7-19-12(21-14)8-5-3-2-4-6-8/h2-6,9-13,15-17H,7H2,1H3/t9-,10-,11-,12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.291 g/mol  logS: -1.43648  SlogP: -0.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669873  Sterimol/B1: 2.54622  Sterimol/B2: 2.97832  Sterimol/B3: 4.38168
  Sterimol/B4: 6.30172  Sterimol/L: 15.8791 
 
 Surface and Volume Properties
  Accessible surface: 512.745  Positive charged surface: 366.123  Negative charged surface: 146.622  Volume: 262.375
  Hydrophobic surface: 385.065  Hydrophilic surface: 127.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03169722
PUBCHEM-ZINC04776209