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CHEMDIV-ZINC06808171

 MMsINC code: MMs01035660
Type: Ionized
Formula: C16H14NO5S-
SMILES:   s1c(cc(NC(=O)CCC(=O)[O-])c1C(OC)=O)-c1ccccc1
InChI:   InChI=1/C16H15NO5S/c1-22-16(21)15-11(17-13(18)7-8-14(19)20)9-12(23-15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,17,18)(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=32.8289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -4.19068  SlogP: 1.6703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283597  Sterimol/B1: 2.33031  Sterimol/B2: 2.48869  Sterimol/B3: 3.12187
  Sterimol/B4: 10.3078  Sterimol/L: 16.5988 
 
 Surface and Volume Properties
  Accessible surface: 576.322  Positive charged surface: 319.828  Negative charged surface: 256.493  Volume: 293.875
  Hydrophobic surface: 405.791  Hydrophilic surface: 170.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01035659
CHEMDIV-ZINC06808171