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CHEMBRIDGE-ZINC00752175

 MMsINC code: MMs00642746
Type: Neutral
Formula: C19H16O7
SMILES:   o1cc(c2cc(OCC(O)=O)ccc12)C(=O)c1cc(OC)ccc1OC
InChI:   InChI=1/C19H16O7/c1-23-11-3-5-16(24-2)14(7-11)19(22)15-9-26-17-6-4-12(8-13(15)17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.33 g/mol  logS: -5.05  SlogP: 3.1444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748808  Sterimol/B1: 2.43028  Sterimol/B2: 4.32622  Sterimol/B3: 4.62498
  Sterimol/B4: 7.70184  Sterimol/L: 18.9859 
 
 Surface and Volume Properties
  Accessible surface: 613.558  Positive charged surface: 386.271  Negative charged surface: 220.795  Volume: 320
  Hydrophobic surface: 447.24  Hydrophilic surface: 166.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00642747
CHEMBRIDGE-ZINC00752175