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ENAMINE-ZINC03383807

 MMsINC code: MMs01408821
Type: Neutral
Formula: C14H22BrNO2
SMILES:   Brc1ccc(OCC(O)CNC(CC)CC)cc1
InChI:   InChI=1/C14H22BrNO2/c1-3-12(4-2)16-9-13(17)10-18-14-7-5-11(15)6-8-14/h5-8,12-13,16-17H,3-4,9-10H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.239 g/mol  logS: -3.14801  SlogP: 2.967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559923  Sterimol/B1: 2.40259  Sterimol/B2: 3.60412  Sterimol/B3: 3.80412
  Sterimol/B4: 6.30613  Sterimol/L: 17.5914 
 
 Surface and Volume Properties
  Accessible surface: 569.24  Positive charged surface: 332.525  Negative charged surface: 236.715  Volume: 284.625
  Hydrophobic surface: 468.66  Hydrophilic surface: 100.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01408822
ENAMINE-ZINC03383807