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CHEMDIV-ZINC00248456

 MMsINC code: MMs00846021
Type: Ionized
Formula: C14H18NO6S-
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)[O-])c1cc(OC)ccc1OC
InChI:   InChI=1/C14H19NO6S/c1-20-10-6-7-12(21-2)13(9-10)22(18,19)15-8-4-3-5-11(15)14(16)17/h6-7,9,11H,3-5,8H2,1-2H3,(H,16,17)/p-1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.365 g/mol  logS: -2.40964  SlogP: -0.0031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147715  Sterimol/B1: 3.07659  Sterimol/B2: 3.09542  Sterimol/B3: 5.30484
  Sterimol/B4: 8.03715  Sterimol/L: 13.2402 
 
 Surface and Volume Properties
  Accessible surface: 516.017  Positive charged surface: 345.083  Negative charged surface: 170.934  Volume: 288
  Hydrophobic surface: 388.72  Hydrophilic surface: 127.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00846020
CHEMDIV-ZINC00248456