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ANALYTICONDISCOVERY-ZINC04236455

 MMsINC code: MMs00032293
Type: Neutral
Formula: C17H24N2O4
SMILES:   O1C2C(OCC2OCC(=O)N)C(NCCCc2ccccc2)C1
InChI:   InChI=1/C17H24N2O4/c18-15(20)11-21-14-10-23-16-13(9-22-17(14)16)19-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-14,16-17,19H,4,7-11H2,(H2,18,20)/t13-,14+,16+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -2.39278  SlogP: 0.24547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305777  Sterimol/B1: 2.22805  Sterimol/B2: 3.60839  Sterimol/B3: 4.10634
  Sterimol/B4: 4.169  Sterimol/L: 21.135 
 
 Surface and Volume Properties
  Accessible surface: 616.434  Positive charged surface: 448.878  Negative charged surface: 167.556  Volume: 314.875
  Hydrophobic surface: 459.217  Hydrophilic surface: 157.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00032294
ANALYTICONDISCOVERY-ZINC04236455