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AURORAFEINCHEMIE-ZINC05388372

 MMsINC code: MMs00475006
Type: Ionized
Formula: C14H25N2O3-
SMILES:   O=C([O-])C(NC(=O)NC1CCCCCCC1)C(C)C
InChI:   InChI=1/C14H26N2O3/c1-10(2)12(13(17)18)16-14(19)15-11-8-6-4-3-5-7-9-11/h10-12H,3-9H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.365 g/mol  logS: -3.09295  SlogP: 1.173  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0843735  Sterimol/B1: 2.04499  Sterimol/B2: 3.63072  Sterimol/B3: 4.80078
  Sterimol/B4: 5.05092  Sterimol/L: 14.7183 
 
 Surface and Volume Properties
  Accessible surface: 520.415  Positive charged surface: 365.956  Negative charged surface: 154.459  Volume: 274.875
  Hydrophobic surface: 364.355  Hydrophilic surface: 156.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00475005
AURORAFEINCHEMIE-ZINC05388372