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CHEMBRIDGE-ZINC02822413

 MMsINC code: MMs00719275
Type: Neutral
Formula: C14H22BrNO2
SMILES:   Brc1ccc(OCCOCCNC(CC)C)cc1
InChI:   InChI=1/C14H22BrNO2/c1-3-12(2)16-8-9-17-10-11-18-14-6-4-13(15)5-7-14/h4-7,12,16H,3,8-11H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.239 g/mol  logS: -3.29142  SlogP: 3.2326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810516  Sterimol/B1: 2.38999  Sterimol/B2: 3.10517  Sterimol/B3: 4.2712
  Sterimol/B4: 7.25486  Sterimol/L: 17.0974 
 
 Surface and Volume Properties
  Accessible surface: 578.279  Positive charged surface: 369.122  Negative charged surface: 209.156  Volume: 290.5
  Hydrophobic surface: 517.623  Hydrophilic surface: 60.656
 
 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


MMs00719276
CHEMBRIDGE-ZINC02822413