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CHEMBRIDGE-ZINC02482289

 MMsINC code: MMs00710335
Type: Neutral
Formula: C19H16O6
SMILES:   O1c2cc(OCc3cc(oc3C)C(O)=O)ccc2C2=C(CCC2)C1=O
InChI:   InChI=1/C19H16O6/c1-10-11(7-17(24-10)18(20)21)9-23-12-5-6-14-13-3-2-4-15(13)19(22)25-16(14)8-12/h5-8H,2-4,9H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.331 g/mol  logS: -5.38417  SlogP: 3.98812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00949318  Sterimol/B1: 1.969  Sterimol/B2: 2.55689  Sterimol/B3: 2.92044
  Sterimol/B4: 7.76561  Sterimol/L: 18.4732 
 
 Surface and Volume Properties
  Accessible surface: 586.025  Positive charged surface: 345.937  Negative charged surface: 240.088  Volume: 305.875
  Hydrophobic surface: 405.406  Hydrophilic surface: 180.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00710336
CHEMBRIDGE-ZINC02482289