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ASINEX-ZINC04503161

 MMsINC code: MMs00344731
Type: Neutral
Formula: C22H21NO4
SMILES:   o1c2cc(NC(=O)C3CC(C)=C(CC3C(O)=O)C)ccc2c2c1cccc2
InChI:   InChI=1/C22H21NO4/c1-12-9-17(18(22(25)26)10-13(12)2)21(24)23-14-7-8-16-15-5-3-4-6-19(15)27-20(16)11-14/h3-8,11,17-18H,9-10H2,1-2H3,(H,23,24)(H,25,26)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.413 g/mol  logS: -5.46708  SlogP: 4.9717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112886  Sterimol/B1: 2.45541  Sterimol/B2: 2.73451  Sterimol/B3: 6.72203
  Sterimol/B4: 6.81604  Sterimol/L: 16.2404 
 
 Surface and Volume Properties
  Accessible surface: 607.528  Positive charged surface: 371.77  Negative charged surface: 224.873  Volume: 343.625
  Hydrophobic surface: 494.196  Hydrophilic surface: 113.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00344732
ASINEX-ZINC04503161