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NCID-ZINC06018644

 MMsINC code: MMs02517618
Type: Neutral
Formula: C30H30O6
SMILES:   O1c2c(C=CC1(C)C)c(O)c1c(OC3=C(C(Oc4cc(O)ccc34)C=C(C)C)C1=O)c
2CC=C(C)C
InChI:   InChI=1/C30H30O6/c1-15(2)7-9-20-27-19(11-12-30(5,6)36-27)25(32)24-26(33)23-22(13-16(3)4)34-21-14-17(31)8-10-18(21)28(23)35-29(20)24/h7-8,10-14,22,31-32H,9H2,1-6H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.564 g/mol  logS: -8.34241  SlogP: 6.50427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0643849  Sterimol/B1: 2.72648  Sterimol/B2: 4.35807  Sterimol/B3: 4.75146
  Sterimol/B4: 8.55034  Sterimol/L: 16.9028 
 
 Surface and Volume Properties
  Accessible surface: 752.451  Positive charged surface: 495.161  Negative charged surface: 257.29  Volume: 468.625
  Hydrophobic surface: 570.339  Hydrophilic surface: 182.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.