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IBS-ZINC05144368

 MMsINC code: MMs01924246
Type: Neutral
Formula: C21H22BrNO2
SMILES:   Brc1ccc(cc1)-c1oc(cc1)C(=O)NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H22BrNO2/c22-17-3-1-16(2-4-17)18-5-6-19(25-18)20(24)23-21-10-13-7-14(11-21)9-15(8-13)12-21/h1-6,13-15H,7-12H2,(H,23,24)/t13-,14+,15-,21-

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Potential Energy
Epot(MMFF94)=68.6088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.316 g/mol  logS: -7.59463  SlogP: 5.4077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504658  Sterimol/B1: 3.30409  Sterimol/B2: 3.62347  Sterimol/B3: 3.62628
  Sterimol/B4: 6.38483  Sterimol/L: 18.187 
 
 Surface and Volume Properties
  Accessible surface: 610.074  Positive charged surface: 359.367  Negative charged surface: 250.707  Volume: 346.75
  Hydrophobic surface: 574.715  Hydrophilic surface: 35.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.