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IBS-ZINC00534049

 MMsINC code: MMs01748818
Type: Ionized
Formula: C13H23N2O3-
SMILES:   O=C([O-])C(NC(=O)N1CCC(CC1)C)CC(C)C
InChI:   InChI=1/C13H24N2O3/c1-9(2)8-11(12(16)17)14-13(18)15-6-4-10(3)5-7-15/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/p-1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -2.58342  SlogP: 0.5925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101225  Sterimol/B1: 3.15214  Sterimol/B2: 4.0439  Sterimol/B3: 4.07218
  Sterimol/B4: 5.01366  Sterimol/L: 14.3802 
 
 Surface and Volume Properties
  Accessible surface: 506.462  Positive charged surface: 360.989  Negative charged surface: 145.473  Volume: 261.75
  Hydrophobic surface: 347.22  Hydrophilic surface: 159.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01748817
IBS-ZINC00534049