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IBS-ZINC04085450

 MMsINC code: MMs01879600
Type: Neutral
Formula: C20H18O7
SMILES:   O\1c2c(ccc(OC(C(O)=O)C)c2)C(=O)/C/1=C\c1ccc(OC)cc1OC
InChI:   InChI=1/C20H18O7/c1-11(20(22)23)26-14-6-7-15-17(10-14)27-18(19(15)21)8-12-4-5-13(24-2)9-16(12)25-3/h4-11H,1-3H3,(H,22,23)/b18-8-/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.357 g/mol  logS: -5.02268  SlogP: 3.1719  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0178457  Sterimol/B1: 2.2996  Sterimol/B2: 3.81752  Sterimol/B3: 5.40278
  Sterimol/B4: 6.17911  Sterimol/L: 18.2079 
 
 Surface and Volume Properties
  Accessible surface: 635.016  Positive charged surface: 419.624  Negative charged surface: 215.392  Volume: 334.25
  Hydrophobic surface: 454.397  Hydrophilic surface: 180.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01879601
IBS-ZINC04085450