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ENAMINE-ZINC05454437

 MMsINC code: MMs01615734
Type: Neutral
Formula: C20H26FNO2
SMILES:   Fc1ccccc1OCC(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H26FNO2/c1-13(20-9-14-6-15(10-20)8-16(7-14)11-20)22-19(23)12-24-18-5-3-2-4-17(18)21/h2-5,13-16H,6-12H2,1H3,(H,22,23)/t13-,14-,15+,16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.431 g/mol  logS: -5.94774  SlogP: 3.9256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711285  Sterimol/B1: 2.133  Sterimol/B2: 2.63519  Sterimol/B3: 5.00394
  Sterimol/B4: 6.75437  Sterimol/L: 17.0883 
 
 Surface and Volume Properties
  Accessible surface: 572.867  Positive charged surface: 384.382  Negative charged surface: 188.485  Volume: 323.25
  Hydrophobic surface: 512.685  Hydrophilic surface: 60.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.