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APOLLO-ZINC04293882

 MMsINC code: MMs00058953
Type: Neutral
Formula: C19H37BrO2
SMILES:   BrCCCCCCCCCCCCCCCCCCC(O)=O
InChI:   InChI=1/C19H37BrO2/c20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(21)22/h1-18H2,(H,21,22)

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Potential Energy
Epot(MMFF94)=-3.20183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.407 g/mol  logS: -7.865  SlogP: 7.0976  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00940144  Sterimol/B1: 2.37505  Sterimol/B2: 2.37595  Sterimol/B3: 2.38631
  Sterimol/B4: 3.79322  Sterimol/L: 29.5267 
 
 Surface and Volume Properties
  Accessible surface: 751.62  Positive charged surface: 545.211  Negative charged surface: 206.41  Volume: 378.25
  Hydrophobic surface: 559.361  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


MMs00058954
APOLLO-ZINC04293882