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PUBCHEM-ZINC05764760

 MMsINC code: MMs03378279
Type: Neutral
Formula: C18H22NO3+
SMILES:   O1C2C34C(C([N+](CC3)(C)C)Cc3c4c1c(O)cc3)C=CC2O
InChI:   InChI=1/C18H21NO3/c1-19(2)8-7-18-11-4-6-14(21)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,21H,7-9H2,1-2H3/p+1/t11-,12+,14-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.378 g/mol  logS: -1.51689  SlogP: 1.34267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30021  Sterimol/B1: 3.57956  Sterimol/B2: 3.69574  Sterimol/B3: 4.54459
  Sterimol/B4: 5.88907  Sterimol/L: 11.7379 
 
 Surface and Volume Properties
  Accessible surface: 464.712  Positive charged surface: 367.577  Negative charged surface: 97.1346  Volume: 279.625
  Hydrophobic surface: 315.026  Hydrophilic surface: 149.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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.