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APOLLO-ZINC04293875

 MMsINC code: MMs00058943
Type: Neutral
Formula: C16H31BrO2
SMILES:   BrCCCCCCCCCCCCCCCC(O)=O
InChI:   InChI=1/C16H31BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=-3.13969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.326 g/mol  logS: -6.31934  SlogP: 5.9273  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0127634  Sterimol/B1: 2.37504  Sterimol/B2: 2.37594  Sterimol/B3: 2.84344
  Sterimol/B4: 3.07916  Sterimol/L: 25.7731 
 
 Surface and Volume Properties
  Accessible surface: 663.377  Positive charged surface: 467.077  Negative charged surface: 196.3  Volume: 328
  Hydrophobic surface: 470.178  Hydrophilic surface: 193.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00058944
APOLLO-ZINC04293875