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ASINEX-ZINC00183499

 MMsINC code: MMs00087052
Type: Neutral
Formula: C16H24BrNO2
SMILES:   Brc1cc(OC)c(OC)cc1CNC1CCCCC1C
InChI:   InChI=1/C16H24BrNO2/c1-11-6-4-5-7-14(11)18-10-12-8-15(19-2)16(20-3)9-13(12)17/h8-9,11,14,18H,4-7,10H2,1-3H3/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.277 g/mol  logS: -3.98944  SlogP: 4.401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703018  Sterimol/B1: 2.00704  Sterimol/B2: 3.85613  Sterimol/B3: 5.32304
  Sterimol/B4: 6.58578  Sterimol/L: 16.0579 
 
 Surface and Volume Properties
  Accessible surface: 553.878  Positive charged surface: 395.284  Negative charged surface: 158.593  Volume: 306.5
  Hydrophobic surface: 511.435  Hydrophilic surface: 42.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00087053
ASINEX-ZINC00183499