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NCID-ZINC05159961

 MMsINC code: MMs02445099
Type: Neutral
Formula: C28H30O6
SMILES:   Oc1c(c2c(cc1O)c(O)c(-c1c(cc3c(cc(O)c(O)c3C(C)C)c1O)C)c(c2)C)
C(C)C
InChI:   InChI=1/C28H30O6/c1-11(2)21-15-7-13(5)23(25(31)17(15)9-19(29)27(21)33)24-14(6)8-16-18(26(24)32)10-20(30)28(34)22(16)12(3)4/h7-12,29-34H,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.542 g/mol  logS: -8.72498  SlogP: 6.75724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100325  Sterimol/B1: 2.42888  Sterimol/B2: 2.92712  Sterimol/B3: 6.08873
  Sterimol/B4: 6.38908  Sterimol/L: 17.5939 
 
 Surface and Volume Properties
  Accessible surface: 714.697  Positive charged surface: 458.03  Negative charged surface: 240.14  Volume: 441.625
  Hydrophobic surface: 424.874  Hydrophilic surface: 289.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.