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PUBCHEM-ZINC05459632

 MMsINC code: MMs03276159
Type: Ionized
Formula: C16H22NO4S-
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)[O-])c1NC(=O)CCCCC
InChI:   InChI=1/C16H23NO4S/c1-4-5-6-7-12(18)17-14-13(15(19)20)10-8-16(2,3)21-9-11(10)22-14/h4-9H2,1-3H3,(H,17,18)(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=33.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.421 g/mol  logS: -4.64403  SlogP: 2.74807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255884  Sterimol/B1: 3.23716  Sterimol/B2: 3.38148  Sterimol/B3: 4.4326
  Sterimol/B4: 4.77846  Sterimol/L: 19.5358 
 
 Surface and Volume Properties
  Accessible surface: 579.842  Positive charged surface: 387.829  Negative charged surface: 192.013  Volume: 307.375
  Hydrophobic surface: 391.443  Hydrophilic surface: 188.399
 
 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:


MMs03276158
PUBCHEM-ZINC05459632