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NCID-ZINC05411406

 MMsINC code: MMs02460220
Type: Neutral
Formula: C12H23BrO
SMILES:   BrC1CCCCCCCCCCC1O
InChI:   InChI=1/C12H23BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h11-12,14H,1-10H2/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.219 g/mol  logS: -4.52877  SlogP: 4.4453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263869  Sterimol/B1: 3.75521  Sterimol/B2: 3.99118  Sterimol/B3: 4.41349
  Sterimol/B4: 5.50567  Sterimol/L: 9.91305 
 
 Surface and Volume Properties
  Accessible surface: 406.489  Positive charged surface: 284.738  Negative charged surface: 121.751  Volume: 237
  Hydrophobic surface: 327.735  Hydrophilic surface: 78.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.