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PUBCHEM-ZINC05385470

 MMsINC code: MMs03254581
Type: Neutral
Formula: C29H23N3O9
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1N1C=
NC(=O)NC1=O
InChI:   InChI=1/C29H23N3O9/c33-25(18-10-4-1-5-11-18)38-16-21-22(40-26(34)19-12-6-2-7-13-19)23(41-27(35)20-14-8-3-9-15-20)24(39-21)32-17-30-28(36)31-29(32)37/h1-15,17,21-24H,16H2,(H,31,36,37)/t21-,22+,23+,24-/m1/s1

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Potential Energy
Epot(MMFF94)=87.0955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.515 g/mol  logS: -7.16923  SlogP: 3.193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119954  Sterimol/B1: 2.92742  Sterimol/B2: 4.86251  Sterimol/B3: 5.78513
  Sterimol/B4: 10.3031  Sterimol/L: 19.6092 
 
 Surface and Volume Properties
  Accessible surface: 813.881  Positive charged surface: 427.847  Negative charged surface: 386.034  Volume: 489.125
  Hydrophobic surface: 582.965  Hydrophilic surface: 230.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.