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NCID-ZINC01638706

 MMsINC code: MMs02281122
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+/m0/s1

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Potential Energy
Epot(MMFF94)=57.9221 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: 0.131544  Sterimol/B1: 3.21351  Sterimol/B2: 3.91483  Sterimol/B3: 4.52291
  Sterimol/B4: 6.31567  Sterimol/L: 12.2148 
 
 Surface and Volume Properties
  Accessible surface: 467.674  Positive charged surface: 192.377  Negative charged surface: 275.297  Volume: 255.875
  Hydrophobic surface: 182.568  Hydrophilic surface: 285.106
 
 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.