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PUBCHEM-ZINC03874534

 MMsINC code: MMs03082436
Type: Neutral
Formula: C15H20Br2O
SMILES:   BrC1C(C)(C)C2(CC\C(\C=C2)=C/Br)C(CC1O)=C
InChI:   InChI=1/C15H20Br2O/c1-10-8-12(18)13(17)14(2,3)15(10)6-4-11(9-16)5-7-15/h4,6,9,12-13,18H,1,5,7-8H2,2-3H3/b11-9+/t12-,13+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.132 g/mol  logS: -3.9954  SlogP: 5.2409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318306  Sterimol/B1: 2.18286  Sterimol/B2: 3.84089  Sterimol/B3: 4.43255
  Sterimol/B4: 7.21834  Sterimol/L: 12.8991 
 
 Surface and Volume Properties
  Accessible surface: 479.423  Positive charged surface: 212.898  Negative charged surface: 266.525  Volume: 288.75
  Hydrophobic surface: 315.956  Hydrophilic surface: 163.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03082437
PUBCHEM-ZINC03874534