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OAKWOOD-ZINC04244837

 MMsINC code: MMs02549542
Type: Neutral
Formula: C13H13NO3S
SMILES:   s1cccc1C(Nc1ccccc1OC)C(O)=O
InChI:   InChI=1/C13H13NO3S/c1-17-10-6-3-2-5-9(10)14-12(13(15)16)11-7-4-8-18-11/h2-8,12,14H,1H3,(H,15,16)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=87.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -2.80213  SlogP: 3.09  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100439  Sterimol/B1: 2.5094  Sterimol/B2: 3.45579  Sterimol/B3: 3.72001
  Sterimol/B4: 7.26339  Sterimol/L: 12.9783 
 
 Surface and Volume Properties
  Accessible surface: 482.262  Positive charged surface: 272.513  Negative charged surface: 209.749  Volume: 242.75
  Hydrophobic surface: 389.009  Hydrophilic surface: 93.253
 
 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


MMs02549543
OAKWOOD-ZINC04244837