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ENAMINE-ZINC03356251

 MMsINC code: MMs01392856
Type: Neutral
Formula: C15H20BrNO
SMILES:   Brc1ccccc1C(=O)CN1CC(CC(C1)C)C
InChI:   InChI=1/C15H20BrNO/c1-11-7-12(2)9-17(8-11)10-15(18)13-5-3-4-6-14(13)16/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.235 g/mol  logS: -3.83576  SlogP: 3.6097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540224  Sterimol/B1: 2.31751  Sterimol/B2: 2.85801  Sterimol/B3: 3.97646
  Sterimol/B4: 6.16353  Sterimol/L: 14.9493 
 
 Surface and Volume Properties
  Accessible surface: 502.172  Positive charged surface: 310.737  Negative charged surface: 191.435  Volume: 276.625
  Hydrophobic surface: 455.705  Hydrophilic surface: 46.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01392857
ENAMINE-ZINC03356251