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NCID-ZINC01668636

 MMsINC code: MMs02304725
Type: Neutral
Formula: C13H25BrO2
SMILES:   BrCCCCCCCCCCC(OCC)=O
InChI:   InChI=1/C13H25BrO2/c1-2-16-13(15)11-9-7-5-3-4-6-8-10-12-14/h2-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.9782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.245 g/mol  logS: -4.48278  SlogP: 4.4553  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0167503  Sterimol/B1: 2.37514  Sterimol/B2: 2.3762  Sterimol/B3: 2.51313
  Sterimol/B4: 3.49101  Sterimol/L: 22.2577 
 
 Surface and Volume Properties
  Accessible surface: 583.046  Positive charged surface: 402.767  Negative charged surface: 180.279  Volume: 276.125
  Hydrophobic surface: 423.496  Hydrophilic surface: 159.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.