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NCID-ZINC05766904

 MMsINC code: MMs02497038
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)=53.6338 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: 0.530249  Sterimol/B1: 2.36772  Sterimol/B2: 3.55362  Sterimol/B3: 3.72022
  Sterimol/B4: 5.0852  Sterimol/L: 8.96752 
 
 Surface and Volume Properties
  Accessible surface: 346.276  Positive charged surface: 177.938  Negative charged surface: 168.338  Volume: 176.5
  Hydrophobic surface: 210.176  Hydrophilic surface: 136.1
 
 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.