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CHEMBRIDGE-ZINC01787367

 MMsINC code: MMs00697591
Type: Neutral
Formula: C12H15BrO3
SMILES:   Brc1cc(ccc1OCCCC(O)=O)CC
InChI:   InChI=1/C12H15BrO3/c1-2-9-5-6-11(10(13)8-9)16-7-3-4-12(14)15/h5-6,8H,2-4,7H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.153 g/mol  logS: -3.59432  SlogP: 3.25507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284419  Sterimol/B1: 2.0968  Sterimol/B2: 2.8772  Sterimol/B3: 3.48533
  Sterimol/B4: 6.26838  Sterimol/L: 16.5693 
 
 Surface and Volume Properties
  Accessible surface: 495.017  Positive charged surface: 278.737  Negative charged surface: 216.28  Volume: 238.125
  Hydrophobic surface: 373.051  Hydrophilic surface: 121.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00697592
CHEMBRIDGE-ZINC01787367