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PUBCHEM-ZINC02935797

 MMsINC code: MMs02962444
Type: Neutral
Formula: C33H20N2O9
SMILES:   O=C1N(Cc2ccc(cc2)C(O)=O)C(=O)c2c1cc(cc2)C(=O)c1cc2c(cc1)C(=O
)N(Cc1ccc(cc1)C(O)=O)C2=O
InChI:   InChI=1/C33H20N2O9/c36-27(21-9-11-23-25(13-21)30(39)34(28(23)37)15-17-1-5-19(6-2-17)32(41)42)22-10-12-24-26(14-22)31(40)35(29(24)38)16-18-3-7-20(8-4-18)33(43)44/h1-14H,15-16H2,(H,41,42)(H,43,44)

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Potential Energy
Epot(MMFF94)=122.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.528 g/mol  logS: -8.03199  SlogP: 4.4392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734887  Sterimol/B1: 4.12987  Sterimol/B2: 4.54681  Sterimol/B3: 5.74154
  Sterimol/B4: 9.33629  Sterimol/L: 19.8802 
 
 Surface and Volume Properties
  Accessible surface: 854.413  Positive charged surface: 452.942  Negative charged surface: 401.47  Volume: 510.25
  Hydrophobic surface: 480.855  Hydrophilic surface: 373.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02962445
PUBCHEM-ZINC02935797