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NCID-ZINC01637721

 MMsINC code: MMs02280496
Type: Neutral
Formula: C12H23BrO2
SMILES:   BrCCCCCCCCCCCC(O)=O
InChI:   InChI=1/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=-3.19027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.218 g/mol  logS: -4.25846  SlogP: 4.3669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.020863  Sterimol/B1: 2.37501  Sterimol/B2: 2.37588  Sterimol/B3: 2.81931
  Sterimol/B4: 3.09633  Sterimol/L: 20.7735 
 
 Surface and Volume Properties
  Accessible surface: 542.061  Positive charged surface: 360.418  Negative charged surface: 181.643  Volume: 257.75
  Hydrophobic surface: 349.142  Hydrophilic surface: 192.919
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02280497
NCID-ZINC01637721