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CHEMSTAR-ZINC04503133

 MMsINC code: MMs01112807
Type: Neutral
Formula: C11H21BrO2
SMILES:   BrC(CCCCCCCCC(O)=O)C
InChI:   InChI=1/C11H21BrO2/c1-10(12)8-6-4-2-3-5-7-9-11(13)14/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=1.36745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.191 g/mol  logS: -3.55523  SlogP: 4.3951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271339  Sterimol/B1: 2.47213  Sterimol/B2: 2.84488  Sterimol/B3: 3.65677
  Sterimol/B4: 4.32471  Sterimol/L: 18.1341 
 
 Surface and Volume Properties
  Accessible surface: 503.01  Positive charged surface: 330.763  Negative charged surface: 172.247  Volume: 241.75
  Hydrophobic surface: 306.646  Hydrophilic surface: 196.364
 
 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


MMs01112808
CHEMSTAR-ZINC04503133