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NCID-ZINC06041526

 MMsINC code: MMs02519735
Type: Neutral
Formula: C15H22Br2O2
SMILES:   BrC1C(C)(C)C2(CCC(O)(C=C2)CBr)C(CC1O)=C
InChI:   InChI=1/C15H22Br2O2/c1-10-8-11(18)12(17)13(2,3)15(10)6-4-14(19,9-16)5-7-15/h4,6,11-12,18-19H,1,5,7-9H2,2-3H3/t11-,12-,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.147 g/mol  logS: -3.5171  SlogP: 3.9792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.280791  Sterimol/B1: 2.26086  Sterimol/B2: 3.66285  Sterimol/B3: 5.05864
  Sterimol/B4: 5.71001  Sterimol/L: 12.6559 
 
 Surface and Volume Properties
  Accessible surface: 477.248  Positive charged surface: 234.227  Negative charged surface: 243.021  Volume: 301.375
  Hydrophobic surface: 210.615  Hydrophilic surface: 266.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.