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NCID-ZINC05840823

 MMsINC code: MMs02505546
Type: Neutral
Formula: C36H37NO6
SMILES:   O(Cc1ccccc1)C1C(N(C(C)c2ccccc2)C1=O)C(OCc1ccccc1)COC(=O)COCc
1ccccc1
InChI:   InChI=1/C36H37NO6/c1-27(31-20-12-5-13-21-31)37-34(35(36(37)39)43-24-30-18-10-4-11-19-30)32(41-23-29-16-8-3-9-17-29)25-42-33(38)26-40-22-28-14-6-2-7-15-28/h2-21,27,32,34-35H,22-26H2,1H3/t27-,32+,34-,35+/m1/s1

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Potential Energy
Epot(MMFF94)=179.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 579.693 g/mol  logS: -8.04086  SlogP: 6.7839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.260407  Sterimol/B1: 2.37031  Sterimol/B2: 5.6314  Sterimol/B3: 5.66869
  Sterimol/B4: 12.5752  Sterimol/L: 18.5941 
 
 Surface and Volume Properties
  Accessible surface: 942.868  Positive charged surface: 565.4  Negative charged surface: 352.378  Volume: 579
  Hydrophobic surface: 857.669  Hydrophilic surface: 85.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.