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PUBCHEM-ZINC06089515

 MMsINC code: MMs03535401
Type: Neutral
Formula: C29H27NO7
SMILES:   O(C(=O)c1ccccc1)c1cc2c(n(COCCOC(=O)c3ccccc3)c(C)c2C(OCC)=O)c
c1
InChI:   InChI=1/C29H27NO7/c1-3-35-29(33)26-20(2)30(19-34-16-17-36-27(31)21-10-6-4-7-11-21)25-15-14-23(18-24(25)26)37-28(32)22-12-8-5-9-13-22/h4-15,18H,3,16-17,19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.535 g/mol  logS: -6.72939  SlogP: 5.44312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164533  Sterimol/B1: 2.0067  Sterimol/B2: 2.46811  Sterimol/B3: 8.52661
  Sterimol/B4: 11.9928  Sterimol/L: 19.298 
 
 Surface and Volume Properties
  Accessible surface: 877.996  Positive charged surface: 518.424  Negative charged surface: 353.788  Volume: 477.5
  Hydrophobic surface: 739.74  Hydrophilic surface: 138.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.