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NCID-ZINC04802821

 MMsINC code: MMs02407719
Type: Ionized
Formula: C21H20O12
SMILES:   [o+]1c2c(cc(OC3(OC(CO)C(O)C3[O-])CO)c1-c1cc(O)c(O)c(O)c1)c(O
)cc(O)c2
InChI:   InChI=1/C21H20O12/c22-6-16-18(29)20(30)21(7-23,33-16)32-15-5-10-11(25)3-9(24)4-14(10)31-19(15)8-1-12(26)17(28)13(27)2-8/h1-5,16,18,20,22-29H,6-7H2/t16-,18+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.379 g/mol  logS: -3.34907  SlogP: 0.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153952  Sterimol/B1: 4.10747  Sterimol/B2: 4.29419  Sterimol/B3: 4.4175
  Sterimol/B4: 9.5055  Sterimol/L: 14.7683 
 
 Surface and Volume Properties
  Accessible surface: 638.732  Positive charged surface: 387.889  Negative charged surface: 243.118  Volume: 379.625
  Hydrophobic surface: 291.215  Hydrophilic surface: 347.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02407718
NCID-ZINC04802821