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ENAMINE-ZINC03306802

 MMsINC code: MMs01361600
Type: Neutral
Formula: C14H18BrNO
SMILES:   Brc1cc(ccc1)C(=O)CN1CCC(CC1)C
InChI:   InChI=1/C14H18BrNO/c1-11-5-7-16(8-6-11)10-14(17)12-3-2-4-13(15)9-12/h2-4,9,11H,5-8,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.208 g/mol  logS: -3.94744  SlogP: 3.3637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401902  Sterimol/B1: 3.12599  Sterimol/B2: 3.20886  Sterimol/B3: 3.36431
  Sterimol/B4: 5.39159  Sterimol/L: 15.4237 
 
 Surface and Volume Properties
  Accessible surface: 495.414  Positive charged surface: 290.997  Negative charged surface: 204.417  Volume: 261.375
  Hydrophobic surface: 447.511  Hydrophilic surface: 47.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01361601
ENAMINE-ZINC03306802