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NCID-ZINC05809254

 MMsINC code: MMs02499113
Type: Ionized
Formula: C21H19O9-
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(=O)[O-])=C1CO)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C21H20O9/c1-25-15-4-10(5-16(26-2)20(15)27-3)18-11-6-13-14(29-9-28-13)7-12(11)30-17(8-22)19(18)21(23)24/h4-7,18,22H,8-9H2,1-3H3,(H,23,24)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.374 g/mol  logS: -4.32275  SlogP: 0.9617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343242  Sterimol/B1: 1.98769  Sterimol/B2: 5.07793  Sterimol/B3: 7.48829
  Sterimol/B4: 9.02692  Sterimol/L: 14.1362 
 
 Surface and Volume Properties
  Accessible surface: 649.618  Positive charged surface: 476.74  Negative charged surface: 172.878  Volume: 361.625
  Hydrophobic surface: 446.529  Hydrophilic surface: 203.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 2  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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Parent related molecule:


MMs02499112
NCID-ZINC05809254