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CHEMBRIDGE-ZINC00627294

 MMsINC code: MMs00636779
Type: Neutral
Formula: C21H28N2O4
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1ccccc1C(=O)NC1CCCCC1
InChI:   InChI=1/C21H28N2O4/c24-19(15-10-4-5-11-16(15)21(26)27)23-18-13-7-6-12-17(18)20(25)22-14-8-2-1-3-9-14/h6-7,12-16H,1-5,8-11H2,(H,22,25)(H,23,24)(H,26,27)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -4.29586  SlogP: 3.5786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929011  Sterimol/B1: 2.4348  Sterimol/B2: 3.86175  Sterimol/B3: 5.2754
  Sterimol/B4: 8.98205  Sterimol/L: 16.2689 
 
 Surface and Volume Properties
  Accessible surface: 647.401  Positive charged surface: 456.776  Negative charged surface: 190.625  Volume: 363
  Hydrophobic surface: 532.843  Hydrophilic surface: 114.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00636780
CHEMBRIDGE-ZINC00627294