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NCID-ZINC01712493

 MMsINC code: MMs02339191
Type: Neutral
Formula: C11H12BrFO2
SMILES:   Brc1cc(cc(F)c1O)C(=O)CCCC
InChI:   InChI=1/C11H12BrFO2/c1-2-3-4-10(14)7-5-8(12)11(15)9(13)6-7/h5-6,15H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.117 g/mol  logS: -3.95278  SlogP: 3.6667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218865  Sterimol/B1: 2.38773  Sterimol/B2: 2.45746  Sterimol/B3: 3.9672
  Sterimol/B4: 5.2449  Sterimol/L: 14.3498 
 
 Surface and Volume Properties
  Accessible surface: 446.808  Positive charged surface: 228.677  Negative charged surface: 218.131  Volume: 217.875
  Hydrophobic surface: 350.517  Hydrophilic surface: 96.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.