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CHEMSTAR-ZINC04015822

 MMsINC code: MMs01087112
Type: Neutral
Formula: C30H20N4O8
SMILES:   O=C1N(c2ccccc2[N+](=O)[O-])C(=O)C2C1C1(C3C(C2C=C1)C(=O)N(c1c
cccc1[N+](=O)[O-])C3=O)c1ccccc1
InChI:   InChI=1/C30H20N4O8/c35-26-22-17-14-15-30(16-8-2-1-3-9-16,24(22)28(37)31(26)18-10-4-6-12-20(18)33(39)40)25-23(17)27(36)32(29(25)38)19-11-5-7-13-21(19)34(41)42/h1-15,17,22-25H/t17-,22-,23-,24-,25+,30-/m1/s1

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Potential Energy
Epot(MMFF94)=237.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.51 g/mol  logS: -7.18857  SlogP: 3.552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122855  Sterimol/B1: 2.56065  Sterimol/B2: 4.21731  Sterimol/B3: 5.19855
  Sterimol/B4: 9.76323  Sterimol/L: 19.8472 
 
 Surface and Volume Properties
  Accessible surface: 736.98  Positive charged surface: 330.026  Negative charged surface: 406.955  Volume: 467.375
  Hydrophobic surface: 515.736  Hydrophilic surface: 221.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.