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PUBCHEM-ZINC05764485

 MMsINC code: MMs03378004
Type: Neutral
Formula: C19H25BrO3
SMILES:   BrC1C2C3CCC(O)C3(CCC2c2c(cc(O)cc2)C1OC)C
InChI:   InChI=1/C19H25BrO3/c1-19-8-7-12-11-4-3-10(21)9-13(11)18(23-2)17(20)16(12)14(19)5-6-15(19)22/h3-4,9,12,14-18,21-22H,5-8H2,1-2H3/t12-,14+,15+,16-,17+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.31 g/mol  logS: -3.93752  SlogP: 4.643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123086  Sterimol/B1: 2.13988  Sterimol/B2: 4.39817  Sterimol/B3: 5.55333
  Sterimol/B4: 6.83445  Sterimol/L: 14.5914 
 
 Surface and Volume Properties
  Accessible surface: 542.131  Positive charged surface: 359.408  Negative charged surface: 182.723  Volume: 328.375
  Hydrophobic surface: 362.785  Hydrophilic surface: 179.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.