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NCID-ZINC05809631

 MMsINC code: MMs02499410
Type: Ionized
Formula: C20H19O9-
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(=O)[O-])C1(O)CO)c1ccc(OC)cc1OC
InChI:   InChI=1/C20H20O9/c1-25-10-3-4-11(13(5-10)26-2)17-12-6-15-16(28-9-27-15)7-14(12)29-20(24,8-21)18(17)19(22)23/h3-7,17-18,21,24H,8-9H2,1-2H3,(H,22,23)/p-1/t17-,18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.363 g/mol  logS: -2.9811  SlogP: 0.0038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246417  Sterimol/B1: 2.19423  Sterimol/B2: 6.22548  Sterimol/B3: 6.71628
  Sterimol/B4: 7.02231  Sterimol/L: 14.3513 
 
 Surface and Volume Properties
  Accessible surface: 603.24  Positive charged surface: 418.47  Negative charged surface: 184.77  Volume: 345.75
  Hydrophobic surface: 402.044  Hydrophilic surface: 201.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02499409
NCID-ZINC05809631