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PUBCHEM-ZINC03621514

 MMsINC code: MMs03024447
Type: Neutral
Formula: C15H20BrNO3
SMILES:   Brc1cc(C(=O)CC)c(OCCN2CCOCC2)cc1
InChI:   InChI=1/C15H20BrNO3/c1-2-14(18)13-11-12(16)3-4-15(13)20-10-7-17-5-8-19-9-6-17/h3-4,11H,2,5-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.233 g/mol  logS: -3.22906  SlogP: 2.7528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117438  Sterimol/B1: 2.16192  Sterimol/B2: 3.62951  Sterimol/B3: 4.36512
  Sterimol/B4: 9.1137  Sterimol/L: 14.1192 
 
 Surface and Volume Properties
  Accessible surface: 559.682  Positive charged surface: 377.123  Negative charged surface: 182.56  Volume: 294.375
  Hydrophobic surface: 503.78  Hydrophilic surface: 55.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03024448
PUBCHEM-ZINC03621514