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PUBCHEM-ZINC03807807

 MMsINC code: MMs03076853
Type: Neutral
Formula: C27H20O9
SMILES:   O1C(Cc2c(C1=O)c(O)c1-c3c(C(O)Cc1c2)c(OC)c1c(C(=O)c2c(C1=O)c(
O)ccc2)c3O)C
InChI:   InChI=1/C27H20O9/c1-9-6-10-7-11-8-14(29)18-19(15(11)23(31)16(10)27(34)36-9)25(33)20-21(26(18)35-2)24(32)17-12(22(20)30)4-3-5-13(17)28/h3-5,7,9,14,28-29,31,33H,6,8H2,1-2H3/t9-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.448 g/mol  logS: -6.12361  SlogP: 3.04074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262165  Sterimol/B1: 2.89733  Sterimol/B2: 3.69554  Sterimol/B3: 4.08102
  Sterimol/B4: 7.39245  Sterimol/L: 19.5923 
 
 Surface and Volume Properties
  Accessible surface: 686.883  Positive charged surface: 452.518  Negative charged surface: 229.869  Volume: 414.875
  Hydrophobic surface: 418.223  Hydrophilic surface: 268.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.