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NCID-ZINC04897091

 MMsINC code: MMs02414117
Type: Neutral
Formula: C32H26N2O9
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1N1C=
C(C=CC1=O)C(=O)N
InChI:   InChI=1/C32H26N2O9/c33-28(36)23-16-17-25(35)34(18-23)29-27(43-32(39)22-14-8-3-9-15-22)26(42-31(38)21-12-6-2-7-13-21)24(41-29)19-40-30(37)20-10-4-1-5-11-20/h1-18,24,26-27,29H,19H2,(H2,33,36)/t24-,26+,27+,29-/m1/s1

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Potential Energy
Epot(MMFF94)=175.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.565 g/mol  logS: -7.57292  SlogP: 2.7871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120532  Sterimol/B1: 2.87028  Sterimol/B2: 3.83542  Sterimol/B3: 5.81466
  Sterimol/B4: 11.8729  Sterimol/L: 18.9294 
 
 Surface and Volume Properties
  Accessible surface: 858.426  Positive charged surface: 475.064  Negative charged surface: 383.362  Volume: 524.125
  Hydrophobic surface: 647.117  Hydrophilic surface: 211.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.