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CHEMSTAR-ZINC02387457

 MMsINC code: MMs01081200
Type: Ionized
Formula: C11H20BrO2-
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)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=6.44015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.183 g/mol  logS: -3.81568  SlogP: 3.0604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295523  Sterimol/B1: 2.36814  Sterimol/B2: 2.9811  Sterimol/B3: 3.81984
  Sterimol/B4: 4.26356  Sterimol/L: 17.9169 
 
 Surface and Volume Properties
  Accessible surface: 499.283  Positive charged surface: 308.962  Negative charged surface: 190.321  Volume: 240.5
  Hydrophobic surface: 303.544  Hydrophilic surface: 195.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs01081199
CHEMSTAR-ZINC02387457