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NCID-ZINC06018643

 MMsINC code: MMs02517617
Type: Neutral
Formula: C30H32O6
SMILES:   O1c2cc(O)ccc2C=2Oc3c(c(O)c(CC=C(C)C)c(O)c3CC=C(C)C)C(=O)C=2C
1C=C(C)C
InChI:   InChI=1/C30H32O6/c1-15(2)7-10-20-26(32)21(11-8-16(3)4)30-25(27(20)33)28(34)24-23(13-17(5)6)35-22-14-18(31)9-12-19(22)29(24)36-30/h7-9,12-14,23,31-33H,10-11H2,1-6H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.58 g/mol  logS: -8.4664  SlogP: 6.53434  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0769552  Sterimol/B1: 3.5966  Sterimol/B2: 3.98412  Sterimol/B3: 4.28833
  Sterimol/B4: 9.43965  Sterimol/L: 17.1212 
 
 Surface and Volume Properties
  Accessible surface: 798.567  Positive charged surface: 537.573  Negative charged surface: 260.995  Volume: 476.5
  Hydrophobic surface: 643.763  Hydrophilic surface: 154.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.