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NCID-ZINC05492483

 MMsINC code: MMs02465973
Type: Neutral
Formula: C29H24N4O8
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1N1C=
NC(=NC1=O)N
InChI:   InChI=1/C29H24N4O8/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/h1-15,17,21-24H,16H2,(H2,30,32,37)/t21-,22+,23+,24-/m1/s1

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Potential Energy
Epot(MMFF94)=88.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.531 g/mol  logS: -7.36999  SlogP: 2.7981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129412  Sterimol/B1: 2.9709  Sterimol/B2: 4.38005  Sterimol/B3: 5.7999
  Sterimol/B4: 10.6948  Sterimol/L: 19.4811 
 
 Surface and Volume Properties
  Accessible surface: 823.637  Positive charged surface: 475.169  Negative charged surface: 348.468  Volume: 491.75
  Hydrophobic surface: 596.018  Hydrophilic surface: 227.619
 
 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.