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NCID-ZINC05766905

 MMsINC code: MMs02497039
Type: Neutral
Formula: C9H13BrO
SMILES:   BrCC1(C2CCC1CC2=O)C
InChI:   InChI=1/C9H13BrO/c1-9(5-10)6-2-3-7(9)8(11)4-6/h6-7H,2-5H2,1H3/t6-,7+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.106 g/mol  logS: -2.02292  SlogP: 2.3866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.530435  Sterimol/B1: 2.24164  Sterimol/B2: 3.47249  Sterimol/B3: 3.81781
  Sterimol/B4: 5.48549  Sterimol/L: 9.21498 
 
 Surface and Volume Properties
  Accessible surface: 349.043  Positive charged surface: 179.118  Negative charged surface: 169.925  Volume: 175.625
  Hydrophobic surface: 212.791  Hydrophilic surface: 136.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.