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PUBCHEM-ZINC06469444

 MMsINC code: MMs03751001
Type: Neutral
Formula: C19H29BrO2
SMILES:   BrC1C2(C(C3C(C1=O)C1(C(CC(O)CC1)CC3)C)CCC2)C
InChI:   InChI=1/C19H29BrO2/c1-18-9-7-12(21)10-11(18)5-6-13-14-4-3-8-19(14,2)17(20)16(22)15(13)18/h11-15,17,21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.343 g/mol  logS: -5.13132  SlogP: 4.7524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166279  Sterimol/B1: 2.00688  Sterimol/B2: 4.65147  Sterimol/B3: 5.66812
  Sterimol/B4: 5.80104  Sterimol/L: 13.4853 
 
 Surface and Volume Properties
  Accessible surface: 510.53  Positive charged surface: 329.009  Negative charged surface: 181.521  Volume: 328.75
  Hydrophobic surface: 352.751  Hydrophilic surface: 157.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.