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PUBCHEM-ZINC06692940

 MMsINC code: MMs03840627
Type: Ionized
Formula: C13H21N2O5-
SMILES:   O(C(C)(C)C)C(=O)CC(N)C(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C13H22N2O5/c1-13(2,3)20-10(16)7-8(14)11(17)15-6-4-5-9(15)12(18)19/h8-9H,4-7,14H2,1-3H3,(H,18,19)/p-1/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.32 g/mol  logS: -1.42887  SlogP: -1.2136  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.238353  Sterimol/B1: 2.76832  Sterimol/B2: 3.27641  Sterimol/B3: 5.25919
  Sterimol/B4: 7.29477  Sterimol/L: 11.5007 
 
 Surface and Volume Properties
  Accessible surface: 488.287  Positive charged surface: 323.076  Negative charged surface: 165.211  Volume: 272.375
  Hydrophobic surface: 282.525  Hydrophilic surface: 205.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03840626
PUBCHEM-ZINC06692940