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PUBCHEM-ZINC02045136

 MMsINC code: MMs02864568
Type: Ionized
Formula: C13H22NO6S-
SMILES:   S(C(C(NCCC(OC)=O)C(=O)[O-])(C)C)CCC(OC)=O
InChI:   InChI=1/C13H23NO6S/c1-13(2,21-8-6-10(16)20-4)11(12(17)18)14-7-5-9(15)19-3/h11,14H,5-8H2,1-4H3,(H,17,18)/p-1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=48.6658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.386 g/mol  logS: -1.84025  SlogP: -0.6675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0430995  Sterimol/B1: 2.15948  Sterimol/B2: 3.83429  Sterimol/B3: 4.13459
  Sterimol/B4: 4.94955  Sterimol/L: 20.8147 
 
 Surface and Volume Properties
  Accessible surface: 591.001  Positive charged surface: 412.025  Negative charged surface: 178.977  Volume: 300.25
  Hydrophobic surface: 384.641  Hydrophilic surface: 206.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02864567
PUBCHEM-ZINC02045136