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CHEMDIV-ZINC00214870

 MMsINC code: MMs00841494
Type: Ionized
Formula: C14H18NO5S-
SMILES:   s1c(NC(=O)CCCC(=O)[O-])c(cc1CCC)C(OC)=O
InChI:   InChI=1/C14H19NO5S/c1-3-5-9-8-10(14(19)20-2)13(21-9)15-11(16)6-4-7-12(17)18/h8H,3-7H2,1-2H3,(H,15,16)(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=19.3311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.366 g/mol  logS: -3.18599  SlogP: 1.34587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257189  Sterimol/B1: 2.38558  Sterimol/B2: 2.45255  Sterimol/B3: 3.21979
  Sterimol/B4: 9.77251  Sterimol/L: 17.8932 
 
 Surface and Volume Properties
  Accessible surface: 585.312  Positive charged surface: 386.971  Negative charged surface: 198.342  Volume: 286.125
  Hydrophobic surface: 392.176  Hydrophilic surface: 193.136
 
 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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MMs00841493
CHEMDIV-ZINC00214870