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PUBCHEM-ZINC01009173

 MMsINC code: MMs02755956
Type: Neutral
Formula: C19H19NO2
SMILES:   OC(=O)C(Cc1c2c(n(c1)-c1ccccc1C)cccc2)C
InChI:   InChI=1/C19H19NO2/c1-13-7-3-5-9-17(13)20-12-15(11-14(2)19(21)22)16-8-4-6-10-18(16)20/h3-10,12,14H,11H2,1-2H3,(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.366 g/mol  logS: -3.66768  SlogP: 4.20209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107247  Sterimol/B1: 2.30972  Sterimol/B2: 4.79976  Sterimol/B3: 5.17676
  Sterimol/B4: 5.66587  Sterimol/L: 15.1718 
 
 Surface and Volume Properties
  Accessible surface: 534.609  Positive charged surface: 307.776  Negative charged surface: 223.483  Volume: 297.375
  Hydrophobic surface: 420.434  Hydrophilic surface: 114.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02755957
PUBCHEM-ZINC01009173