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NCID-ZINC04974422

 MMsINC code: MMs02422435
Type: Neutral
Formula: C30H24N2O9
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1N1C=
CC(=O)NC1=O
InChI:   InChI=1/C30H24N2O9/c33-23-16-17-32(30(37)31-23)26-25(41-29(36)21-14-8-3-9-15-21)24(40-28(35)20-12-6-2-7-13-20)22(39-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H,31,33,37)/t22-,24-,25-,26+/m0/s1

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Potential Energy
Epot(MMFF94)=132.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.527 g/mol  logS: -7.00748  SlogP: 3.085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143348  Sterimol/B1: 4.58775  Sterimol/B2: 5.01437  Sterimol/B3: 5.62329
  Sterimol/B4: 8.83449  Sterimol/L: 20.8208 
 
 Surface and Volume Properties
  Accessible surface: 817.473  Positive charged surface: 433.696  Negative charged surface: 383.778  Volume: 494.875
  Hydrophobic surface: 620.448  Hydrophilic surface: 197.025
 
 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.