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MDPI-ZINC03848067

 MMsINC code: MMs02181551
Type: Neutral
Formula: C9H9BrO
SMILES:   Brc1c2c(CC2(O)C)ccc1
InChI:   InChI=1/C9H9BrO/c1-9(11)5-6-3-2-4-7(10)8(6)9/h2-4,11H,5H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.074 g/mol  logS: -2.75737  SlogP: 2.52417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147998  Sterimol/B1: 2.41124  Sterimol/B2: 4.11471  Sterimol/B3: 4.22495
  Sterimol/B4: 4.98273  Sterimol/L: 9.93426 
 
 Surface and Volume Properties
  Accessible surface: 352.615  Positive charged surface: 143.061  Negative charged surface: 173.354  Volume: 171.125
  Hydrophobic surface: 297.445  Hydrophilic surface: 55.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.