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PUBCHEM-ZINC02608692

 MMsINC code: MMs02906210
Type: Neutral
Formula: C19H30BrNO3
SMILES:   Brc1cc(OC)c(OC)cc1CCC(=O)NCC(CCCC)CC
InChI:   InChI=1/C19H30BrNO3/c1-5-7-8-14(6-2)13-21-19(22)10-9-15-11-17(23-3)18(24-4)12-16(15)20/h11-12,14H,5-10,13H2,1-4H3,(H,21,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.357 g/mol  logS: -5.45718  SlogP: 4.73147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040251  Sterimol/B1: 2.76609  Sterimol/B2: 3.92886  Sterimol/B3: 4.05988
  Sterimol/B4: 8.34995  Sterimol/L: 20.077 
 
 Surface and Volume Properties
  Accessible surface: 701.177  Positive charged surface: 498.155  Negative charged surface: 203.023  Volume: 373.5
  Hydrophobic surface: 599.058  Hydrophilic surface: 102.119
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.