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NCID-ZINC01564407

MMsINC code: MMs02226056

Type: Ionized
Formula: C18H22NO3-
SMILES:   O1CCc2c([nH]c3c2cccc3CCC)C1(CC(=O)[O-])CC
InChI:   InChI=1/C18H23NO3/c1-3-6-12-7-5-8-13-14-9-10-22-18(4-2,11-15(20)21)17(14)19-16(12)13/h5,7-8,19H,3-4,6,9-11H2,1-2H3,(H,20,21)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.5601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.378 g/mol  logS: -3.98587  SlogP: 2.74984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177847  Sterimol/B1: 2.88675  Sterimol/B2: 3.55107  Sterimol/B3: 5.36314
  Sterimol/B4: 8.04575  Sterimol/L: 13.2213 
 
 Surface and Volume Properties
  Accessible surface: 539.723  Positive charged surface: 353.319  Negative charged surface: 181.83  Volume: 302.125
  Hydrophobic surface: 406.717  Hydrophilic surface: 133.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs02226055
NCID-ZINC01564407