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PUBCHEM-ZINC06358612

 MMsINC code: MMs03685029
Type: Neutral
Formula: C17H24N2O4
SMILES:   o1c2cc(n(c2cc1)C)C(OC(C(C)C)C(=O)NC(C)(C)C)=O
InChI:   InChI=1/C17H24N2O4/c1-10(2)14(15(20)18-17(3,4)5)23-16(21)12-9-13-11(19(12)6)7-8-22-13/h7-10,14H,1-6H3,(H,18,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -3.55584  SlogP: 3.2266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995719  Sterimol/B1: 2.28716  Sterimol/B2: 3.79654  Sterimol/B3: 3.91056
  Sterimol/B4: 7.5598  Sterimol/L: 17.0643 
 
 Surface and Volume Properties
  Accessible surface: 567.511  Positive charged surface: 360.099  Negative charged surface: 207.412  Volume: 317.75
  Hydrophobic surface: 419.016  Hydrophilic surface: 148.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.