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CHEMDIV-ZINC03175444

 MMsINC code: MMs00910155
Type: Ionized
Formula: C17H31N2O5-
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C17H32N2O5/c1-10(2)8-12(19-16(23)24-17(5,6)7)14(20)18-13(15(21)22)9-11(3)4/h10-13H,8-9H2,1-7H3,(H,18,20)(H,19,23)(H,21,22)/p-1/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=34.0703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.444 g/mol  logS: -4.36926  SlogP: 1.2066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149985  Sterimol/B1: 2.30005  Sterimol/B2: 3.05205  Sterimol/B3: 6.67697
  Sterimol/B4: 8.4048  Sterimol/L: 15.6034 
 
 Surface and Volume Properties
  Accessible surface: 642.203  Positive charged surface: 433.387  Negative charged surface: 208.815  Volume: 352.75
  Hydrophobic surface: 386.209  Hydrophilic surface: 255.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00910154
CHEMDIV-ZINC03175444