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PUBCHEM-ZINC03742442

 MMsINC code: MMs03067365
Type: Neutral
Formula: C18H17NO2
SMILES:   OC(=O)Cc1c2c([nH]c1-c1ccccc1)c(ccc2)CC
InChI:   InChI=1/C18H17NO2/c1-2-12-9-6-10-14-15(11-16(20)21)18(19-17(12)14)13-7-4-3-5-8-13/h3-10,19H,2,11H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.339 g/mol  logS: -4.77652  SlogP: 4.02434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958975  Sterimol/B1: 2.01147  Sterimol/B2: 2.92484  Sterimol/B3: 4.38358
  Sterimol/B4: 7.55438  Sterimol/L: 13.4123 
 
 Surface and Volume Properties
  Accessible surface: 511.618  Positive charged surface: 297.932  Negative charged surface: 210.883  Volume: 278.25
  Hydrophobic surface: 395.952  Hydrophilic surface: 115.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03067366
PUBCHEM-ZINC03742442