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CHEMBRIDGE-ZINC04894006

 MMsINC code: MMs00809275
Type: Ionized
Formula: C17H20NO5S-
SMILES:   s1c(NC(=O)C2CC=CCC2C(=O)[O-])c(cc1CC)C(OCC)=O
InChI:   InChI=1/C17H21NO5S/c1-3-10-9-13(17(22)23-4-2)15(24-10)18-14(19)11-7-5-6-8-12(11)16(20)21/h5-6,9,11-12H,3-4,7-8H2,1-2H3,(H,18,19)(H,20,21)/p-1/t11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.415 g/mol  logS: -2.96383  SlogP: 1.75797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109578  Sterimol/B1: 2.44589  Sterimol/B2: 3.16257  Sterimol/B3: 4.73244
  Sterimol/B4: 9.89872  Sterimol/L: 14.6697 
 
 Surface and Volume Properties
  Accessible surface: 597.31  Positive charged surface: 388.129  Negative charged surface: 209.181  Volume: 320.75
  Hydrophobic surface: 416.877  Hydrophilic surface: 180.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00809274
CHEMBRIDGE-ZINC04894006