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PUBCHEM-ZINC05593615

MMsINC code: MMs03317391

Type: Neutral
Formula: C14H13NO2
SMILES:   OC(=O)C(c1ccc(N)cc1)c1ccccc1
InChI:   InChI=1/C14H13NO2/c15-12-8-6-11(7-9-12)13(14(16)17)10-4-2-1-3-5-10/h1-9,13H,15H2,(H,16,17)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.4927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -2.77909  SlogP: 2.4853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241127  Sterimol/B1: 2.19339  Sterimol/B2: 3.50898  Sterimol/B3: 4.09052
  Sterimol/B4: 6.96044  Sterimol/L: 12.3815 
 
 Surface and Volume Properties
  Accessible surface: 445.964  Positive charged surface: 262.3  Negative charged surface: 183.664  Volume: 222.5
  Hydrophobic surface: 301.398  Hydrophilic surface: 144.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03317392
PUBCHEM-ZINC05593615