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PUBCHEM-ZINC03759828

 MMsINC code: MMs03072961
Type: Neutral
Formula: C19H19NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1ccc(cc1)C)CC
InChI:   InChI=1/C19H19NO2/c1-3-13-6-9-17-15(10-13)16(11-18(21)22)19(20-17)14-7-4-12(2)5-8-14/h4-10,20H,3,11H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.366 g/mol  logS: -5.56389  SlogP: 4.33276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574482  Sterimol/B1: 2.74121  Sterimol/B2: 4.1132  Sterimol/B3: 5.05021
  Sterimol/B4: 5.47508  Sterimol/L: 16.683 
 
 Surface and Volume Properties
  Accessible surface: 559.588  Positive charged surface: 338.696  Negative charged surface: 216.519  Volume: 299
  Hydrophobic surface: 426.474  Hydrophilic surface: 133.114
 
 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


MMs03072962
PUBCHEM-ZINC03759828