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PUBCHEM-ZINC06468629

 MMsINC code: MMs03750255
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)=122.805 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: 0.160124  Sterimol/B1: 2.68616  Sterimol/B2: 3.50787  Sterimol/B3: 4.61075
  Sterimol/B4: 6.16492  Sterimol/L: 13.6405 
 
 Surface and Volume Properties
  Accessible surface: 509.458  Positive charged surface: 323.815  Negative charged surface: 185.643  Volume: 328.125
  Hydrophobic surface: 344.899  Hydrophilic surface: 164.559
 
 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.