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NCID-ZINC01665948

 MMsINC code: MMs02302073
Type: Neutral
Formula: C12H15BrO
SMILES:   Brc1cccc(C2CCCCC2)c1O
InChI:   InChI=1/C12H15BrO/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h4,7-9,14H,1-3,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.155 g/mol  logS: -4.74785  SlogP: 4.2024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164372  Sterimol/B1: 2.51339  Sterimol/B2: 3.43699  Sterimol/B3: 3.85049
  Sterimol/B4: 5.78884  Sterimol/L: 12.634 
 
 Surface and Volume Properties
  Accessible surface: 419.833  Positive charged surface: 242.349  Negative charged surface: 177.484  Volume: 217.75
  Hydrophobic surface: 385.196  Hydrophilic surface: 34.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.