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CHEMBRIDGE-ZINC04785896

MMsINC code: MMs00786772

Type: Ionized
Formula: C18H18NO3+
SMILES:   o1cc(c2c1ccc(O)c2C[NH+](C)C)C(=O)c1ccccc1
InChI:   InChI=1/C18H17NO3/c1-19(2)10-13-15(20)8-9-16-17(13)14(11-22-16)18(21)12-6-4-3-5-7-12/h3-9,11,20H,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.2956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.346 g/mol  logS: -4.38813  SlogP: 2.2803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925277  Sterimol/B1: 2.18739  Sterimol/B2: 2.66264  Sterimol/B3: 3.9406
  Sterimol/B4: 9.06526  Sterimol/L: 14.4686 
 
 Surface and Volume Properties
  Accessible surface: 523.21  Positive charged surface: 352.258  Negative charged surface: 167.952  Volume: 291.125
  Hydrophobic surface: 423.139  Hydrophilic surface: 100.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs00786771
CHEMBRIDGE-ZINC04785896