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NCID-ZINC01638705

 MMsINC code: MMs02281121
Type: Neutral
Formula: C10H17Br2ClO
SMILES:   BrC(C(Cl)(C)C)CCC(O)(C=C)CBr
InChI:   InChI=1/C10H17Br2ClO/c1-4-10(14,7-11)6-5-8(12)9(2,3)13/h4,8,14H,1,5-7H2,2-3H3/t8-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=58.0533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.506 g/mol  logS: -3.89453  SlogP: 4.6993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149486  Sterimol/B1: 2.74466  Sterimol/B2: 4.15658  Sterimol/B3: 4.36013
  Sterimol/B4: 4.9019  Sterimol/L: 12.1543 
 
 Surface and Volume Properties
  Accessible surface: 465.496  Positive charged surface: 195.948  Negative charged surface: 269.548  Volume: 255.875
  Hydrophobic surface: 185.622  Hydrophilic surface: 279.874
 
 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.