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PUBCHEM-ZINC02049092

 MMsINC code: MMs02866033
Type: Neutral
Formula: C24H20N2O8
SMILES:   O=C1N(CCCCCCN2C(=O)c3c(ccc(c3)C(O)=O)C2=O)C(=O)c2c1cc(cc2)C(
O)=O
InChI:   InChI=1/C24H20N2O8/c27-19-15-7-5-13(23(31)32)11-17(15)21(29)25(19)9-3-1-2-4-10-26-20(28)16-8-6-14(24(33)34)12-18(16)22(26)30/h5-8,11-12H,1-4,9-10H2,(H,31,32)(H,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.43 g/mol  logS: -5.0248  SlogP: 2.5356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186707  Sterimol/B1: 3.21649  Sterimol/B2: 3.26886  Sterimol/B3: 4.01928
  Sterimol/B4: 5.3833  Sterimol/L: 26.2163 
 
 Surface and Volume Properties
  Accessible surface: 750.629  Positive charged surface: 436.352  Negative charged surface: 314.277  Volume: 403.75
  Hydrophobic surface: 409.334  Hydrophilic surface: 341.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02866034
PUBCHEM-ZINC02049092