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ENAMINE-ZINC05612381

 MMsINC code: MMs01627566
Type: Neutral
Formula: C19H24BrNO2
SMILES:   Brc1ccc(OC)cc1C(=O)NCC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C19H24BrNO2/c1-23-15-2-3-17(20)16(7-15)18(22)21-11-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,21,22)/t12-,13+,14-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.31 g/mol  logS: -6.3895  SlogP: 4.4039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725876  Sterimol/B1: 2.57335  Sterimol/B2: 3.62265  Sterimol/B3: 3.62633
  Sterimol/B4: 8.72219  Sterimol/L: 14.741 
 
 Surface and Volume Properties
  Accessible surface: 574.148  Positive charged surface: 387.374  Negative charged surface: 186.774  Volume: 327
  Hydrophobic surface: 542.23  Hydrophilic surface: 31.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.