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PUBCHEM-ZINC04776205

 MMsINC code: MMs03169716
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)=91.39 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: 0.0779548  Sterimol/B1: 2.55807  Sterimol/B2: 3.04802  Sterimol/B3: 4.35134
  Sterimol/B4: 6.28656  Sterimol/L: 15.929 
 
 Surface and Volume Properties
  Accessible surface: 513.054  Positive charged surface: 374.994  Negative charged surface: 138.06  Volume: 264.25
  Hydrophobic surface: 391.847  Hydrophilic surface: 121.207
 
 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


MMs03169717
PUBCHEM-ZINC04776205