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PUBCHEM-ZINC00378050

 MMsINC code: MMs02667418
Type: Neutral
Formula: C13H13NO
SMILES:   OC(c1ccccc1C)c1ccncc1
InChI:   InChI=1/C13H13NO/c1-10-4-2-3-5-12(10)13(15)11-6-8-14-9-7-11/h2-9,13,15H,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.253 g/mol  logS: -2.13958  SlogP: 2.56722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189139  Sterimol/B1: 2.24049  Sterimol/B2: 3.52985  Sterimol/B3: 3.54779
  Sterimol/B4: 6.22851  Sterimol/L: 11.1988 
 
 Surface and Volume Properties
  Accessible surface: 395.669  Positive charged surface: 243.362  Negative charged surface: 152.307  Volume: 205.75
  Hydrophobic surface: 342.912  Hydrophilic surface: 52.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.