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NCID-ZINC01699287

 MMsINC code: MMs02329465
Type: Ionized
Formula: C28H22N2O6-2
SMILES:   O(C)c1cc(ccc1Nc1ccccc1C(=O)[O-])-c1cc(OC)c(Nc2ccccc2C(=O)[O-
])cc1
InChI:   InChI=1/C28H24N2O6/c1-35-25-15-17(11-13-23(25)29-21-9-5-3-7-19(21)27(31)32)18-12-14-24(26(16-18)36-2)30-22-10-6-4-8-20(22)28(33)34/h3-16,29-30H,1-2H3,(H,31,32)(H,33,34)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.492 g/mol  logS: -7.61236  SlogP: 3.585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866865  Sterimol/B1: 2.2028  Sterimol/B2: 2.34005  Sterimol/B3: 7.0796
  Sterimol/B4: 8.8265  Sterimol/L: 21.8107 
 
 Surface and Volume Properties
  Accessible surface: 779.505  Positive charged surface: 461.016  Negative charged surface: 314.198  Volume: 449.75
  Hydrophobic surface: 620.576  Hydrophilic surface: 158.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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: 1
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Parent related molecule:


MMs02329464
NCID-ZINC01699287