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CHEMBRIDGE-ZINC01677750

 MMsINC code: MMs00694950
Type: Neutral
Formula: C20H28N2O4
SMILES:   OC(=O)C(NC(=O)C1CCCCC1)CCCCNC(=O)c1ccccc1
InChI:   InChI=1/C20H28N2O4/c23-18(15-9-3-1-4-10-15)21-14-8-7-13-17(20(25)26)22-19(24)16-11-5-2-6-12-16/h1,3-4,9-10,16-17H,2,5-8,11-14H2,(H,21,23)(H,22,24)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -4.15925  SlogP: 2.7364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316073  Sterimol/B1: 2.8882  Sterimol/B2: 3.76747  Sterimol/B3: 4.52927
  Sterimol/B4: 7.98704  Sterimol/L: 19.9174 
 
 Surface and Volume Properties
  Accessible surface: 675.409  Positive charged surface: 448.737  Negative charged surface: 226.672  Volume: 359.875
  Hydrophobic surface: 513.299  Hydrophilic surface: 162.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00694951
CHEMBRIDGE-ZINC01677750