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IBS-ZINC04940661

 MMsINC code: MMs01908685
Type: Neutral
Formula: C20H23NO2
SMILES:   o1cccc1CC1CCCCC1NC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C20H23NO2/c22-20(13-12-16-7-2-1-3-8-16)21-19-11-5-4-9-17(19)15-18-10-6-14-23-18/h1-3,6-8,10,12-14,17,19H,4-5,9,11,15H2,(H,21,22)/b13-12+/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.409 g/mol  logS: -4.96347  SlogP: 4.21047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939908  Sterimol/B1: 3.40581  Sterimol/B2: 3.64237  Sterimol/B3: 4.45822
  Sterimol/B4: 6.6616  Sterimol/L: 17.6905 
 
 Surface and Volume Properties
  Accessible surface: 601.339  Positive charged surface: 346.396  Negative charged surface: 254.943  Volume: 321.5
  Hydrophobic surface: 564.764  Hydrophilic surface: 36.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.