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PUBCHEM-ZINC03752560

 MMsINC code: MMs03070298
Type: Neutral
Formula: C19H19NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1ccc(cc1C)C)C
InChI:   InChI=1/C19H19NO2/c1-11-4-6-14(13(3)8-11)19-16(10-18(21)22)15-9-12(2)5-7-17(15)20-19/h4-9,20H,10H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.366 g/mol  logS: -5.52259  SlogP: 4.38723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11586  Sterimol/B1: 3.5943  Sterimol/B2: 4.42163  Sterimol/B3: 4.55576
  Sterimol/B4: 6.00446  Sterimol/L: 15.8408 
 
 Surface and Volume Properties
  Accessible surface: 547.329  Positive charged surface: 333.49  Negative charged surface: 211.003  Volume: 297.25
  Hydrophobic surface: 440.309  Hydrophilic surface: 107.02
 
 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


MMs03070299
PUBCHEM-ZINC03752560