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ASINEX-ZINC05000386

 MMsINC code: MMs00429415
Type: Neutral
Formula: C22H22N2O4
SMILES:   O(C)c1cc(NC(=O)Cn2c(ccc2CCC(O)=O)-c2ccccc2)ccc1
InChI:   InChI=1/C22H22N2O4/c1-28-19-9-5-8-17(14-19)23-21(25)15-24-18(11-13-22(26)27)10-12-20(24)16-6-3-2-4-7-16/h2-10,12,14H,11,13,15H2,1H3,(H,23,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.22981  SlogP: 4.08597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830272  Sterimol/B1: 3.58473  Sterimol/B2: 3.96715  Sterimol/B3: 5.78953
  Sterimol/B4: 8.35257  Sterimol/L: 16.4555 
 
 Surface and Volume Properties
  Accessible surface: 642.503  Positive charged surface: 403.745  Negative charged surface: 238.759  Volume: 365.5
  Hydrophobic surface: 502.6  Hydrophilic surface: 139.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00429416
ASINEX-ZINC05000386