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SIAL-ZINC04521287

 MMsINC code: MMs03916546
Type: Neutral
Formula: C15H29BrO2
SMILES:   BrCCCCCCCCCCCCCCC(O)=O
InChI:   InChI=1/C15H29BrO2/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h1-14H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=-3.20784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.299 g/mol  logS: -5.80412  SlogP: 5.5372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.014287  Sterimol/B1: 2.37503  Sterimol/B2: 2.37594  Sterimol/B3: 2.37608
  Sterimol/B4: 3.78564  Sterimol/L: 24.5315 
 
 Surface and Volume Properties
  Accessible surface: 630.945  Positive charged surface: 439.192  Negative charged surface: 191.753  Volume: 309.75
  Hydrophobic surface: 438.686  Hydrophilic surface: 192.259
 
 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


MMs03916547
SIAL-ZINC04521287