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CHEMBRIDGE-ZINC00214859

 MMsINC code: MMs00596201
Type: Neutral
Formula: C17H30N2O4
SMILES:   O(C(=O)NC1CCC(CC1)CC1CCC(NC(OC)=O)CC1)C
InChI:   InChI=1/C17H30N2O4/c1-22-16(20)18-14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)19-17(21)23-2/h12-15H,3-11H2,1-2H3,(H,18,20)(H,19,21)/t12-,13-,14-,15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.29123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.437 g/mol  logS: -3.29594  SlogP: 3.2061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594401  Sterimol/B1: 2.15897  Sterimol/B2: 3.5257  Sterimol/B3: 3.76445
  Sterimol/B4: 7.04926  Sterimol/L: 20.247 
 
 Surface and Volume Properties
  Accessible surface: 612.378  Positive charged surface: 501.381  Negative charged surface: 110.997  Volume: 330.375
  Hydrophobic surface: 497.077  Hydrophilic surface: 115.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.