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PUBCHEM-ZINC05851742

 MMsINC code: MMs03417171
Type: Ionized
Formula: C22H22N2O5-2
SMILES:   O=C1N(c2c(CCC1NC(CCc1ccccc1)C(=O)[O-])cccc2)CC(=O)[O-]
InChI:   InChI=1/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/p-2/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.17728  SlogP: -0.57486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208916  Sterimol/B1: 4.05536  Sterimol/B2: 4.17998  Sterimol/B3: 5.07927
  Sterimol/B4: 8.50095  Sterimol/L: 15.9792 
 
 Surface and Volume Properties
  Accessible surface: 643.75  Positive charged surface: 340.127  Negative charged surface: 303.622  Volume: 372.5
  Hydrophobic surface: 456.534  Hydrophilic surface: 187.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03417170
PUBCHEM-ZINC05851742