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OAKWOOD-ZINC00030990

MMsINC code: MMs02542623

Type: Neutral
Formula: C14H18FNO4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(OCC)=O)c1ccc(F)cc1
InChI:   InChI=1/C14H18FNO4S/c1-2-20-14(17)11-4-3-9-16(10-11)21(18,19)13-7-5-12(15)6-8-13/h5-8,11H,2-4,9-10H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=20.8927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.365 g/mol  logS: -2.63766  SlogP: 1.7895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156225  Sterimol/B1: 3.07847  Sterimol/B2: 3.71953  Sterimol/B3: 5.31307
  Sterimol/B4: 6.43539  Sterimol/L: 14.2211 
 
 Surface and Volume Properties
  Accessible surface: 520.969  Positive charged surface: 317.586  Negative charged surface: 203.383  Volume: 276.75
  Hydrophobic surface: 408.485  Hydrophilic surface: 112.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.