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APOLLO-ZINC04293874

 MMsINC code: MMs00058941
Type: Neutral
Formula: C17H33BrO2
SMILES:   BrCCCCCCCCCCCCCCCCC(O)=O
InChI:   InChI=1/C17H33BrO2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(19)20/h1-16H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=-3.17693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.353 g/mol  logS: -6.83456  SlogP: 6.3174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0114696  Sterimol/B1: 2.37506  Sterimol/B2: 2.37601  Sterimol/B3: 2.90505
  Sterimol/B4: 3.2659  Sterimol/L: 27.0296 
 
 Surface and Volume Properties
  Accessible surface: 693.11  Positive charged surface: 492.903  Negative charged surface: 200.207  Volume: 341.375
  Hydrophobic surface: 499.388  Hydrophilic surface: 193.722
 
 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


MMs00058942
APOLLO-ZINC04293874