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APOLLO-ZINC04293873

 MMsINC code: MMs00058939
Type: Neutral
Formula: C21H41BrO2
SMILES:   BrCCCCCCCCCCCCCCCCCCCCC(O)=O
InChI:   InChI=1/C21H41BrO2/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(23)24/h1-20H2,(H,23,24)

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Potential Energy
Epot(MMFF94)=-3.23549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.461 g/mol  logS: -8.89544  SlogP: 7.8778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00784206  Sterimol/B1: 2.375  Sterimol/B2: 2.3759  Sterimol/B3: 2.91147
  Sterimol/B4: 3.27361  Sterimol/L: 32.0248 
 
 Surface and Volume Properties
  Accessible surface: 813.785  Positive charged surface: 598.922  Negative charged surface: 214.863  Volume: 411.875
  Hydrophobic surface: 620.064  Hydrophilic surface: 193.721
 
 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


MMs00058940
APOLLO-ZINC04293873