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ASINEX-ZINC04685541

 MMsINC code: MMs00359811
Type: Neutral
Formula: C13H20BrNO3
SMILES:   Brc1cc(OC)c(OC)cc1CNC(COC)C
InChI:   InChI=1/C13H20BrNO3/c1-9(8-16-2)15-7-10-5-12(17-3)13(18-4)6-11(10)14/h5-6,9,15H,7-8H2,1-4H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.211 g/mol  logS: -2.78638  SlogP: 2.8572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139064  Sterimol/B1: 2.32582  Sterimol/B2: 3.96046  Sterimol/B3: 6.03521
  Sterimol/B4: 6.21077  Sterimol/L: 14.7591 
 
 Surface and Volume Properties
  Accessible surface: 540.295  Positive charged surface: 410.543  Negative charged surface: 129.753  Volume: 274.5
  Hydrophobic surface: 491.074  Hydrophilic surface: 49.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00359812
ASINEX-ZINC04685541