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AURORAFEINCHEMIE-ZINC02422209

 MMsINC code: MMs00453349
Type: Neutral
Formula: C17H30N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)N1CCC(CC1)C(O)=O
InChI:   InChI=1/C17H30N2O5/c1-11(2)10-13(18-16(23)24-17(3,4)5)14(20)19-8-6-12(7-9-19)15(21)22/h11-13H,6-10H2,1-5H3,(H,18,23)(H,21,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=53.3107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.436 g/mol  logS: -2.75226  SlogP: 2.249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851841  Sterimol/B1: 2.16588  Sterimol/B2: 2.55205  Sterimol/B3: 4.80905
  Sterimol/B4: 7.74441  Sterimol/L: 17.209 
 
 Surface and Volume Properties
  Accessible surface: 600.704  Positive charged surface: 429.652  Negative charged surface: 171.052  Volume: 336.5
  Hydrophobic surface: 363.662  Hydrophilic surface: 237.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00453350
AURORAFEINCHEMIE-ZINC02422209