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NCID-ZINC05706850

 MMsINC code: MMs02487653
Type: Neutral
Formula: C22H24N2O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)C1N(CCC1)C(OCc1ccccc1)=O)C(O)=O
InChI:   InChI=1/C22H24N2O6/c25-17-10-8-15(9-11-17)13-18(21(27)28)23-20(26)19-7-4-12-24(19)22(29)30-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19,25H,4,7,12-14H2,(H,23,26)(H,27,28)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -3.69005  SlogP: 2.57167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136894  Sterimol/B1: 3.97929  Sterimol/B2: 5.14198  Sterimol/B3: 5.63099
  Sterimol/B4: 7.20385  Sterimol/L: 16.8993 
 
 Surface and Volume Properties
  Accessible surface: 701.867  Positive charged surface: 445.375  Negative charged surface: 256.493  Volume: 387
  Hydrophobic surface: 518.813  Hydrophilic surface: 183.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02487654
NCID-ZINC05706850