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ASINEX-ZINC00920210

 MMsINC code: MMs00220665
Type: Neutral
Formula: C22H22N2O4
SMILES:   O(C)c1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C22H22N2O4/c1-15(25)23-17-5-7-18(8-6-17)24-19(10-14-22(26)27)9-13-21(24)16-3-11-20(28-2)12-4-16/h3-9,11-13H,10,14H2,1-2H3,(H,23,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.26669  SlogP: 4.12847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839225  Sterimol/B1: 2.22651  Sterimol/B2: 3.04754  Sterimol/B3: 4.2272
  Sterimol/B4: 11.6723  Sterimol/L: 16.6035 
 
 Surface and Volume Properties
  Accessible surface: 655.331  Positive charged surface: 421.175  Negative charged surface: 234.155  Volume: 365.125
  Hydrophobic surface: 491.568  Hydrophilic surface: 163.763
 
 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


MMs00220666
ASINEX-ZINC00920210