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PUBCHEM-ZINC04529731

 MMsINC code: MMs03129221
Type: Neutral
Formula: C17H17NO3
SMILES:   Oc1c(cccc1\C=N\c1ccc(cc1)C(O)=O)CCC
InChI:   InChI=1/C17H17NO3/c1-2-4-12-5-3-6-14(16(12)19)11-18-15-9-7-13(8-10-15)17(20)21/h3,5-11,19H,2,4H2,1H3,(H,20,21)/b18-11+

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Potential Energy
Epot(MMFF94)=65.3669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.327 g/mol  logS: -4.10798  SlogP: 3.79347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272875  Sterimol/B1: 2.11541  Sterimol/B2: 2.70102  Sterimol/B3: 3.01081
  Sterimol/B4: 7.78336  Sterimol/L: 17.4381 
 
 Surface and Volume Properties
  Accessible surface: 540.832  Positive charged surface: 342.31  Negative charged surface: 198.522  Volume: 279.375
  Hydrophobic surface: 381.81  Hydrophilic surface: 159.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03129222
PUBCHEM-ZINC04529731