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KEYORGANICS-ZINC02576479

 MMsINC code: MMs02110961
Type: Ionized
Formula: C13H22NO6S-
SMILES:   S(CC(NC(OC(C)(C)C)=O)C(OCC)=O)CCC(=O)[O-]
InChI:   InChI=1/C13H23NO6S/c1-5-19-11(17)9(8-21-7-6-10(15)16)14-12(18)20-13(2,3)4/h9H,5-8H2,1-4H3,(H,14,18)(H,15,16)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.62196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.386 g/mol  logS: -2.68703  SlogP: 0.316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802415  Sterimol/B1: 2.50513  Sterimol/B2: 2.99646  Sterimol/B3: 4.18344
  Sterimol/B4: 12.149  Sterimol/L: 15.3015 
 
 Surface and Volume Properties
  Accessible surface: 613.345  Positive charged surface: 392.49  Negative charged surface: 220.855  Volume: 298.875
  Hydrophobic surface: 351.266  Hydrophilic surface: 262.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02110960
KEYORGANICS-ZINC02576479