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PUBCHEM-ZINC03757803

 MMsINC code: MMs03072360
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2C)CC
InChI:   InChI=1/C13H13NO2/c1-3-9-7-11(13(15)16)10-6-4-5-8(2)12(10)14-9/h4-7H,3H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.61845  SlogP: 2.80379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488947  Sterimol/B1: 2.45542  Sterimol/B2: 3.56551  Sterimol/B3: 4.239
  Sterimol/B4: 7.44083  Sterimol/L: 11.9124 
 
 Surface and Volume Properties
  Accessible surface: 425.532  Positive charged surface: 258.514  Negative charged surface: 161.604  Volume: 211.875
  Hydrophobic surface: 305.398  Hydrophilic surface: 120.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03072361
PUBCHEM-ZINC03757803