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PUBCHEM-ZINC02030301

 MMsINC code: MMs02858849
Type: Neutral
Formula: C9H11NO3S
SMILES:   s1cccc1CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C9H11NO3S/c1-6(11)10-8(9(12)13)5-7-3-2-4-14-7/h2-4,8H,5H2,1H3,(H,10,11)(H,12,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=27.1318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -1.40235  SlogP: 0.87987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129638  Sterimol/B1: 2.0503  Sterimol/B2: 3.32467  Sterimol/B3: 3.65957
  Sterimol/B4: 7.66493  Sterimol/L: 10.5597 
 
 Surface and Volume Properties
  Accessible surface: 403.656  Positive charged surface: 216.075  Negative charged surface: 187.581  Volume: 191.125
  Hydrophobic surface: 277.039  Hydrophilic surface: 126.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02858850
PUBCHEM-ZINC02030301