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AURORAFEINCHEMIE-ZINC04227977

 MMsINC code: MMs00468973
Type: Neutral
Formula: C10H15BrO4
SMILES:   BrCC1(C)C(CCC1C(O)=O)(C(O)=O)C
InChI:   InChI=1/C10H15BrO4/c1-9(8(14)15)4-3-6(7(12)13)10(9,2)5-11/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t6-,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=64.3917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.13 g/mol  logS: -1.22096  SlogP: 1.9731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.484544  Sterimol/B1: 2.49126  Sterimol/B2: 4.30381  Sterimol/B3: 4.59499
  Sterimol/B4: 5.04763  Sterimol/L: 10.1843 
 
 Surface and Volume Properties
  Accessible surface: 387.98  Positive charged surface: 213.757  Negative charged surface: 174.223  Volume: 212.625
  Hydrophobic surface: 156.994  Hydrophilic surface: 230.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00468974
AURORAFEINCHEMIE-ZINC04227977