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PUBCHEM-ZINC02008649

 MMsINC code: MMs02847840
Type: Neutral
Formula: C17H22BrNO4
SMILES:   Brc1cc2c(oc(C(OCCN(CC)CC)=O)c2C)cc1OC
InChI:   InChI=1/C17H22BrNO4/c1-5-19(6-2)7-8-22-17(20)16-11(3)12-9-13(18)15(21-4)10-14(12)23-16/h9-10H,5-8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.27 g/mol  logS: -5.21841  SlogP: 4.01092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410902  Sterimol/B1: 2.78063  Sterimol/B2: 4.1603  Sterimol/B3: 5.17322
  Sterimol/B4: 5.96089  Sterimol/L: 17.4781 
 
 Surface and Volume Properties
  Accessible surface: 631.383  Positive charged surface: 410.424  Negative charged surface: 215.299  Volume: 333.75
  Hydrophobic surface: 543.592  Hydrophilic surface: 87.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02847841
PUBCHEM-ZINC02008649