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ENAMINE-ZINC03316894

 MMsINC code: MMs01367515
Type: Neutral
Formula: C14H13NO5S
SMILES:   s1cccc1C(=O)Nc1cc(cc(OC)c1OC)C(O)=O
InChI:   InChI=1/C14H13NO5S/c1-19-10-7-8(14(17)18)6-9(12(10)20-2)15-13(16)11-4-3-5-21-11/h3-7H,1-2H3,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=80.0154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.326 g/mol  logS: -3.2317  SlogP: 2.7158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287063  Sterimol/B1: 2.82999  Sterimol/B2: 3.09703  Sterimol/B3: 3.96088
  Sterimol/B4: 7.1537  Sterimol/L: 14.9408 
 
 Surface and Volume Properties
  Accessible surface: 518.512  Positive charged surface: 314.758  Negative charged surface: 203.754  Volume: 267.375
  Hydrophobic surface: 372.377  Hydrophilic surface: 146.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01367516
ENAMINE-ZINC03316894