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NCID-ZINC04744005

 MMsINC code: MMs02399744
Type: Neutral
Formula: C16H17NO3
SMILES:   o1nc(cc1\C=C/c1ccccc1)C(OCCCC)=O
InChI:   InChI=1/C16H17NO3/c1-2-3-11-19-16(18)15-12-14(20-17-15)10-9-13-7-5-4-6-8-13/h4-10,12H,2-3,11H2,1H3/b10-9-

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Potential Energy
Epot(MMFF94)=78.9406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.316 g/mol  logS: -4.01028  SlogP: 3.8019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293231  Sterimol/B1: 2.84637  Sterimol/B2: 3.54698  Sterimol/B3: 3.88212
  Sterimol/B4: 6.3902  Sterimol/L: 16.5988 
 
 Surface and Volume Properties
  Accessible surface: 545.548  Positive charged surface: 341.579  Negative charged surface: 203.968  Volume: 268
  Hydrophobic surface: 451.961  Hydrophilic surface: 93.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.