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PUBCHEM-ZINC02531924

 MMsINC code: MMs02895477
Type: Neutral
Formula: C30H28N2O7
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)N\N=C\c1c2c(ccc1OC(=O)c1ccc(OCC)cc1
)cccc2
InChI:   InChI=1/C30H28N2O7/c1-5-38-22-13-10-20(11-14-22)30(34)39-25-15-12-19-8-6-7-9-23(19)24(25)18-31-32-29(33)21-16-26(35-2)28(37-4)27(17-21)36-3/h6-18H,5H2,1-4H3,(H,32,33)/b31-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.561 g/mol  logS: -8.05882  SlogP: 5.2474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405526  Sterimol/B1: 2.32036  Sterimol/B2: 2.64237  Sterimol/B3: 4.59668
  Sterimol/B4: 13.7872  Sterimol/L: 18.7048 
 
 Surface and Volume Properties
  Accessible surface: 834.028  Positive charged surface: 574.808  Negative charged surface: 246.741  Volume: 498.125
  Hydrophobic surface: 718.672  Hydrophilic surface: 115.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.