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PHARMEK-ZINC01890180

 MMsINC code: MMs02623952
Type: Neutral
Formula: C22H27NO4
SMILES:   O(C(C(=O)NCCCC(O)=O)(c1ccccc1)c1ccccc1)CCCC
InChI:   InChI=1/C22H27NO4/c1-2-3-17-27-22(18-11-6-4-7-12-18,19-13-8-5-9-14-19)21(26)23-16-10-15-20(24)25/h4-9,11-14H,2-3,10,15-17H2,1H3,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -4.56528  SlogP: 4.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17045  Sterimol/B1: 2.42301  Sterimol/B2: 5.79232  Sterimol/B3: 5.91373
  Sterimol/B4: 6.69585  Sterimol/L: 19.1333 
 
 Surface and Volume Properties
  Accessible surface: 669.481  Positive charged surface: 432.524  Negative charged surface: 236.957  Volume: 372.125
  Hydrophobic surface: 516.686  Hydrophilic surface: 152.795
 
 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


MMs02623953
PHARMEK-ZINC01890180