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PUBCHEM-ZINC00875130

 MMsINC code: MMs02740711
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1cc(nc2c1ccc(C)c2C)C
InChI:   InChI=1/C13H13NO2/c1-7-4-5-10-11(13(15)16)6-8(2)14-12(10)9(7)3/h4-6H,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.8906  SlogP: 2.85826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226094  Sterimol/B1: 2.50909  Sterimol/B2: 2.52882  Sterimol/B3: 4.5745
  Sterimol/B4: 5.44546  Sterimol/L: 11.4286 
 
 Surface and Volume Properties
  Accessible surface: 419.48  Positive charged surface: 255.321  Negative charged surface: 159.314  Volume: 211.875
  Hydrophobic surface: 320.841  Hydrophilic surface: 98.639
 
 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


MMs02740712
PUBCHEM-ZINC00875130