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NCID-ZINC01638709

 MMsINC code: MMs02281125
Type: Neutral
Formula: C10H16Br2O
SMILES:   BrC(C(C)=C)CCC(O)(C=C)CBr
InChI:   InChI=1/C10H16Br2O/c1-4-10(13,7-11)6-5-9(12)8(2)3/h4,9,13H,1-2,5-7H2,3H3/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=44.8495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.045 g/mol  logS: -2.98801  SlogP: 3.8381  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182047  Sterimol/B1: 2.2035  Sterimol/B2: 4.67208  Sterimol/B3: 4.88742
  Sterimol/B4: 4.89198  Sterimol/L: 11.5726 
 
 Surface and Volume Properties
  Accessible surface: 453.766  Positive charged surface: 198.367  Negative charged surface: 255.398  Volume: 237.625
  Hydrophobic surface: 209.221  Hydrophilic surface: 244.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.