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CHEMBRIDGE-ZINC04988243

 MMsINC code: MMs00820645
Type: Neutral
Formula: C14H20BrNO2
SMILES:   Brc1cc(CN2CC(CCC2)C)c(O)c(OC)c1
InChI:   InChI=1/C14H20BrNO2/c1-10-4-3-5-16(8-10)9-11-6-12(15)7-13(18-2)14(11)17/h6-7,10,17H,3-5,8-9H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.223 g/mol  logS: -2.99107  SlogP: 3.6616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116872  Sterimol/B1: 2.73258  Sterimol/B2: 3.64961  Sterimol/B3: 3.73167
  Sterimol/B4: 6.82862  Sterimol/L: 14.2224 
 
 Surface and Volume Properties
  Accessible surface: 517.79  Positive charged surface: 350.585  Negative charged surface: 167.205  Volume: 276.75
  Hydrophobic surface: 442.544  Hydrophilic surface: 75.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00820646
CHEMBRIDGE-ZINC04988243