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NCID-ZINC05411401

 MMsINC code: MMs02460218
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)=173.746 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: 0.208349  Sterimol/B1: 3.22208  Sterimol/B2: 3.32733  Sterimol/B3: 3.95073
  Sterimol/B4: 6.62644  Sterimol/L: 10.5678 
 
 Surface and Volume Properties
  Accessible surface: 410.115  Positive charged surface: 277.592  Negative charged surface: 132.523  Volume: 237.125
  Hydrophobic surface: 313.852  Hydrophilic surface: 96.263
 
 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.