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CHEMBRIDGE-ZINC01139503

 MMsINC code: MMs00669373
Type: Neutral
Formula: C21H22BrNO2
SMILES:   Brc1ccc(cc1)-c1oc(cc1)C(=O)NC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C21H22BrNO2/c22-17-3-1-14(2-4-17)18-5-6-19(25-18)21(24)23-20-15-8-12-7-13(10-15)11-16(20)9-12/h1-6,12-13,15-16,20H,7-11H2,(H,23,24)/t12-,13+,15-,16+,20-

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Potential Energy
Epot(MMFF94)=59.5575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.316 g/mol  logS: -7.46919  SlogP: 5.2636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570177  Sterimol/B1: 3.68034  Sterimol/B2: 3.85819  Sterimol/B3: 4.19075
  Sterimol/B4: 6.75838  Sterimol/L: 17.7125 
 
 Surface and Volume Properties
  Accessible surface: 608.844  Positive charged surface: 347.926  Negative charged surface: 260.917  Volume: 346.25
  Hydrophobic surface: 571.321  Hydrophilic surface: 37.523
 
 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.