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NCID-ZINC01578041

 MMsINC code: MMs02236189
Type: Neutral
Formula: C9H11BrO
SMILES:   Brc1cc(CCO)c(cc1)C
InChI:   InChI=1/C9H11BrO/c1-7-2-3-9(10)6-8(7)4-5-11/h2-3,6,11H,4-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.09 g/mol  logS: -2.78168  SlogP: 2.29229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105997  Sterimol/B1: 2.34827  Sterimol/B2: 2.6415  Sterimol/B3: 2.77615
  Sterimol/B4: 7.15229  Sterimol/L: 10.9983 
 
 Surface and Volume Properties
  Accessible surface: 376.014  Positive charged surface: 183.105  Negative charged surface: 192.909  Volume: 177.5
  Hydrophobic surface: 322.619  Hydrophilic surface: 53.395
 
 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.