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ASINEX-ZINC04815971

 MMsINC code: MMs00373092
Type: Neutral
Formula: C22H23NO6
SMILES:   O(C)c1cc(ccc1OC)C1N(CCCO)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C22H23NO6/c1-28-16-10-9-15(13-17(16)29-2)19-18(20(25)14-7-4-3-5-8-14)21(26)22(27)23(19)11-6-12-24/h3-5,7-10,13,18-19,24H,6,11-12H2,1-2H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -3.86093  SlogP: 2.1332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258375  Sterimol/B1: 2.46289  Sterimol/B2: 3.13478  Sterimol/B3: 7.01398
  Sterimol/B4: 11.3376  Sterimol/L: 14.6871 
 
 Surface and Volume Properties
  Accessible surface: 679.904  Positive charged surface: 453.486  Negative charged surface: 226.418  Volume: 371.625
  Hydrophobic surface: 513.563  Hydrophilic surface: 166.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00373093
ASINEX-ZINC04815971


MMs00373094
ASINEX-ZINC04815971


MMs00373095
ASINEX-ZINC04815971