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NCID-ZINC01638712

 MMsINC code: MMs02281128
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-/m0/s1

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Potential Energy
Epot(MMFF94)=57.1688 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: 0.134205  Sterimol/B1: 2.19412  Sterimol/B2: 4.28048  Sterimol/B3: 4.35834
  Sterimol/B4: 5.51022  Sterimol/L: 12.7761 
 
 Surface and Volume Properties
  Accessible surface: 451.27  Positive charged surface: 198.724  Negative charged surface: 252.546  Volume: 238.25
  Hydrophobic surface: 207.095  Hydrophilic surface: 244.175
 
 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.