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NCID-ZINC05731965

 MMsINC code: MMs02491243
Type: Neutral
Formula: C20H18O7
SMILES:   O1c2cc(ccc2OC1)CC(\C(=C\c1cc2OCOc2cc1)\C(O)=O)CO
InChI:   InChI=1/C20H18O7/c21-9-14(5-12-1-3-16-18(7-12)26-10-24-16)15(20(22)23)6-13-2-4-17-19(8-13)27-11-25-17/h1-4,6-8,14,21H,5,9-11H2,(H,22,23)/b15-6+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.357 g/mol  logS: -3.1632  SlogP: 2.46317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2002  Sterimol/B1: 3.67727  Sterimol/B2: 4.41186  Sterimol/B3: 5.42322
  Sterimol/B4: 7.28967  Sterimol/L: 12.8535 
 
 Surface and Volume Properties
  Accessible surface: 586.955  Positive charged surface: 394.723  Negative charged surface: 192.232  Volume: 326
  Hydrophobic surface: 365.266  Hydrophilic surface: 221.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02491244
NCID-ZINC05731965