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NCID-ZINC01599082

 MMsINC code: MMs02252477
Type: Neutral
Formula: C14H22BrNO
SMILES:   Brc1ccc(cc1)C(O)CN(CCC)CCC
InChI:   InChI=1/C14H22BrNO/c1-3-9-16(10-4-2)11-14(17)12-5-7-13(15)8-6-12/h5-8,14,17H,3-4,9-11H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.24 g/mol  logS: -3.20214  SlogP: 3.7  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817434  Sterimol/B1: 2.46569  Sterimol/B2: 2.87772  Sterimol/B3: 4.45299
  Sterimol/B4: 7.08394  Sterimol/L: 16.0044 
 
 Surface and Volume Properties
  Accessible surface: 524.383  Positive charged surface: 299.308  Negative charged surface: 225.075  Volume: 276.125
  Hydrophobic surface: 439.659  Hydrophilic surface: 84.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02252478
NCID-ZINC01599082