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NCID-ZINC05493179

 MMsINC code: MMs02466608
Type: Neutral
Formula: C29H26N4O8
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1N1CN
C(=NC1=O)N
InChI:   InChI=1/C29H26N4O8/c30-28-31-17-33(29(37)32-28)24-23(41-27(36)20-14-8-3-9-15-20)22(40-26(35)19-12-6-2-7-13-19)21(39-24)16-38-25(34)18-10-4-1-5-11-18/h1-15,21-24H,16-17H2,(H3,30,31,32,37)/t21-,22+,23-,24+/m0/s1

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Potential Energy
Epot(MMFF94)=77.7906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.547 g/mol  logS: -6.48239  SlogP: 2.3169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780813  Sterimol/B1: 2.71282  Sterimol/B2: 4.1141  Sterimol/B3: 4.48918
  Sterimol/B4: 12.9077  Sterimol/L: 20.122 
 
 Surface and Volume Properties
  Accessible surface: 852.491  Positive charged surface: 475.039  Negative charged surface: 377.452  Volume: 498.875
  Hydrophobic surface: 603.997  Hydrophilic surface: 248.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.