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CHEMBRIDGE-ZINC03684283

 MMsINC code: MMs00754603
Type: Neutral
Formula: C14H20BrNO3
SMILES:   Brc1cc(CN2CCC(O)CC2)c(OC)cc1OC
InChI:   InChI=1/C14H20BrNO3/c1-18-13-8-14(19-2)12(15)7-10(13)9-16-5-3-11(17)4-6-16/h7-8,11,17H,3-6,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.222 g/mol  logS: -2.79732  SlogP: 2.6894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138817  Sterimol/B1: 2.48397  Sterimol/B2: 3.5923  Sterimol/B3: 4.01723
  Sterimol/B4: 8.84922  Sterimol/L: 14.285 
 
 Surface and Volume Properties
  Accessible surface: 533.109  Positive charged surface: 388.804  Negative charged surface: 144.305  Volume: 281
  Hydrophobic surface: 473.02  Hydrophilic surface: 60.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00754604
CHEMBRIDGE-ZINC03684283