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ACROSORGANICS-ZINC00154738

 MMsINC code: MMs00004986
Type: Neutral
Formula: C12H17BrO
SMILES:   BrCC(=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H17BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2/t8-,9+,10-,12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.171 g/mol  logS: -4.41329  SlogP: 3.1668  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.377239  Sterimol/B1: 2.37587  Sterimol/B2: 3.25165  Sterimol/B3: 4.50131
  Sterimol/B4: 4.87355  Sterimol/L: 11.6577 
 
 Surface and Volume Properties
  Accessible surface: 398.012  Positive charged surface: 247.311  Negative charged surface: 150.701  Volume: 213.5
  Hydrophobic surface: 283.192  Hydrophilic surface: 114.82
 
 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.