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NCID-ZINC01643439

 MMsINC code: MMs02284912
Type: Ionized
Formula: C13H23N2O5-
SMILES:   O(C(C)(C)C)C(=O)NCCCCC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C13H24N2O5/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(19)20-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/p-1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.70684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.336 g/mol  logS: -1.86309  SlogP: -0.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645537  Sterimol/B1: 2.40722  Sterimol/B2: 3.36611  Sterimol/B3: 4.31826
  Sterimol/B4: 7.71015  Sterimol/L: 16.5738 
 
 Surface and Volume Properties
  Accessible surface: 577.48  Positive charged surface: 384.388  Negative charged surface: 193.092  Volume: 283.625
  Hydrophobic surface: 356.017  Hydrophilic surface: 221.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02284911
NCID-ZINC01643439