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CHEMBRIDGE-ZINC02861170

 MMsINC code: MMs00728398
Type: Neutral
Formula: C19H20BrNO4
SMILES:   Brc1cc(cc(OCC)c1OCC=C)CNc1cc(ccc1)C(O)=O
InChI:   InChI=1/C19H20BrNO4/c1-3-8-25-18-16(20)9-13(10-17(18)24-4-2)12-21-15-7-5-6-14(11-15)19(22)23/h3,5-7,9-11,21H,1,4,8,12H2,2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.276 g/mol  logS: -4.93323  SlogP: 4.9893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643499  Sterimol/B1: 2.43529  Sterimol/B2: 4.34086  Sterimol/B3: 4.51588
  Sterimol/B4: 9.72643  Sterimol/L: 19.7821 
 
 Surface and Volume Properties
  Accessible surface: 665.074  Positive charged surface: 373.855  Negative charged surface: 291.219  Volume: 350.625
  Hydrophobic surface: 460.756  Hydrophilic surface: 204.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00728399
CHEMBRIDGE-ZINC02861170