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NCID-ZINC01673559

 MMsINC code: MMs02309409
Type: Neutral
Formula: C11H20Br2O2
SMILES:   BrC(CCCCCCCCC(O)=O)CBr
InChI:   InChI=1/C11H20Br2O2/c12-9-10(13)7-5-3-1-2-4-6-8-11(14)15/h10H,1-9H2,(H,14,15)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=6.97301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.087 g/mol  logS: -4.32155  SlogP: 4.7701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.026734  Sterimol/B1: 2.45986  Sterimol/B2: 3.35684  Sterimol/B3: 3.68586
  Sterimol/B4: 3.72798  Sterimol/L: 19.54 
 
 Surface and Volume Properties
  Accessible surface: 534.559  Positive charged surface: 304.846  Negative charged surface: 229.714  Volume: 267.625
  Hydrophobic surface: 284.845  Hydrophilic surface: 249.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02309410
NCID-ZINC01673559