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CHEMBRIDGE-ZINC01216811

 MMsINC code: MMs00689573
Type: Neutral
Formula: C22H24N2O6
SMILES:   OC(=O)c1cc(ccc1NC(=O)CCC)-c1cc(C(O)=O)c(NC(=O)CCC)cc1
InChI:   InChI=1/C22H24N2O6/c1-3-5-19(25)23-17-9-7-13(11-15(17)21(27)28)14-8-10-18(16(12-14)22(29)30)24-20(26)6-4-2/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -5.60294  SlogP: 4.2272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00721143  Sterimol/B1: 2.76358  Sterimol/B2: 2.91522  Sterimol/B3: 5.50934
  Sterimol/B4: 7.11868  Sterimol/L: 23.0003 
 
 Surface and Volume Properties
  Accessible surface: 710.271  Positive charged surface: 454.198  Negative charged surface: 244.753  Volume: 384.125
  Hydrophobic surface: 425.632  Hydrophilic surface: 284.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs00689574
CHEMBRIDGE-ZINC01216811