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NCID-ZINC01609003

 MMsINC code: MMs02260342
Type: Neutral
Formula: C18H19BrO3
SMILES:   Brc1cc(ccc1)C(C(C(O)=O)c1ccc(OC)cc1)CC
InChI:   InChI=1/C18H19BrO3/c1-3-16(13-5-4-6-14(19)11-13)17(18(20)21)12-7-9-15(22-2)10-8-12/h4-11,16-17H,3H2,1-2H3,(H,20,21)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.251 g/mol  logS: -5.29089  SlogP: 4.8197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146431  Sterimol/B1: 2.40931  Sterimol/B2: 3.48854  Sterimol/B3: 5.24719
  Sterimol/B4: 8.16353  Sterimol/L: 16.2484 
 
 Surface and Volume Properties
  Accessible surface: 569.502  Positive charged surface: 323.394  Negative charged surface: 246.108  Volume: 316.375
  Hydrophobic surface: 465.761  Hydrophilic surface: 103.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02260343
NCID-ZINC01609003