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PUBCHEM-ZINC03960894

 MMsINC code: MMs03085952
Type: Neutral
Formula: C30H36O9
SMILES:   O(C)c1c(OC)c2c(cc1OC)c(O)c(C(=O)CC(CC)CC)c(C(OC)=O)c2-c1cc(O
C)c(OC)cc1
InChI:   InChI=1/C30H36O9/c1-9-16(10-2)13-19(31)25-26(30(33)39-8)23(17-11-12-20(34-3)21(14-17)35-4)24-18(27(25)32)15-22(36-5)28(37-6)29(24)38-7/h11-12,14-16,32H,9-10,13H2,1-8H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.609 g/mol  logS: -8.53574  SlogP: 6.051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115133  Sterimol/B1: 2.53065  Sterimol/B2: 3.76825  Sterimol/B3: 6.74472
  Sterimol/B4: 11.246  Sterimol/L: 17.7571 
 
 Surface and Volume Properties
  Accessible surface: 829.427  Positive charged surface: 683.235  Negative charged surface: 135.684  Volume: 514.75
  Hydrophobic surface: 702.305  Hydrophilic surface: 127.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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.