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PUBCHEM-ZINC00390271

 MMsINC code: MMs02671616
Type: Neutral
Formula: C17H16N2O2
SMILES:   Oc1cc(O)ccc1-c1n[nH]c(C)c1-c1ccccc1C
InChI:   InChI=1/C17H16N2O2/c1-10-5-3-4-6-13(10)16-11(2)18-19-17(16)14-8-7-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.70589  SlogP: 3.77174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194294  Sterimol/B1: 2.20818  Sterimol/B2: 5.29896  Sterimol/B3: 5.7394
  Sterimol/B4: 6.12988  Sterimol/L: 12.1467 
 
 Surface and Volume Properties
  Accessible surface: 492.419  Positive charged surface: 309.26  Negative charged surface: 183.16  Volume: 271.375
  Hydrophobic surface: 345.702  Hydrophilic surface: 146.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.