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AURORAFEINCHEMIE-ZINC03843747

 MMsINC code: MMs00456764
Type: Neutral
Formula: C19H29BrO2
SMILES:   BrC1C2CCC3C4CCC(O)C4(CCC3C2(CCC1=O)C)C
InChI:   InChI=1/C19H29BrO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-14,16-17,22H,3-10H2,1-2H3/t11-,12+,13-,14+,16-,17+,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.239 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: 0.290405  Sterimol/B1: 1.969  Sterimol/B2: 3.95994  Sterimol/B3: 4.83897
  Sterimol/B4: 6.72264  Sterimol/L: 12.1318 
 
 Surface and Volume Properties
  Accessible surface: 502.779  Positive charged surface: 312.221  Negative charged surface: 190.558  Volume: 327.25
  Hydrophobic surface: 324.786  Hydrophilic surface: 177.993
 
 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.