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PUBCHEM-ZINC03752459

 MMsINC code: MMs03070226
Type: Neutral
Formula: C19H18BrNO3
SMILES:   Brc1cc(-c2[nH]c3c(cccc3C)c2CC(O)=O)c(OCC)cc1
InChI:   InChI=1/C19H18BrNO3/c1-3-24-16-8-7-12(20)9-15(16)19-14(10-17(22)23)13-6-4-5-11(2)18(13)21-19/h4-9,21H,3,10H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.261 g/mol  logS: -5.72928  SlogP: 4.93159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336655  Sterimol/B1: 2.06268  Sterimol/B2: 2.2663  Sterimol/B3: 8.29954
  Sterimol/B4: 9.69631  Sterimol/L: 13.3903 
 
 Surface and Volume Properties
  Accessible surface: 600.778  Positive charged surface: 319.468  Negative charged surface: 278.162  Volume: 332
  Hydrophobic surface: 475.713  Hydrophilic surface: 125.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03070227
PUBCHEM-ZINC03752459