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IBS-ZINC02102451

 MMsINC code: MMs01785360
Type: Ionized
Formula: C15H29N2O3-
SMILES:   O=C([O-])C(NC(=O)NC(CCCC(C)C)C)CC(C)C
InChI:   InChI=1/C15H30N2O3/c1-10(2)7-6-8-12(5)16-15(20)17-13(14(18)19)9-11(3)4/h10-13H,6-9H2,1-5H3,(H,18,19)(H2,16,17,20)/p-1/t12-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.48361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.408 g/mol  logS: -4.33711  SlogP: 1.665  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.070327  Sterimol/B1: 3.01147  Sterimol/B2: 4.30088  Sterimol/B3: 4.93409
  Sterimol/B4: 6.28439  Sterimol/L: 16.773 
 
 Surface and Volume Properties
  Accessible surface: 596.952  Positive charged surface: 413.957  Negative charged surface: 182.996  Volume: 308.5
  Hydrophobic surface: 380.908  Hydrophilic surface: 216.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01785359
IBS-ZINC02102451