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PUBCHEM-ZINC00046997

 MMsINC code: MMs02629830
Type: Neutral
Formula: C14H17NO4S
SMILES:   S(CC(=O)N1CCCC1C(OC)=O)c1ccccc1O
InChI:   InChI=1/C14H17NO4S/c1-19-14(18)10-5-4-8-15(10)13(17)9-20-12-7-3-2-6-11(12)16/h2-3,6-7,10,16H,4-5,8-9H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=79.7611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.359 g/mol  logS: -3.07146  SlogP: 1.6483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387129  Sterimol/B1: 2.32992  Sterimol/B2: 2.54671  Sterimol/B3: 3.97043
  Sterimol/B4: 7.45272  Sterimol/L: 16.1052 
 
 Surface and Volume Properties
  Accessible surface: 538.383  Positive charged surface: 361.627  Negative charged surface: 176.756  Volume: 271.875
  Hydrophobic surface: 409.397  Hydrophilic surface: 128.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.