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CHEMBLOCK-ZINC01075153

MMsINC code: MMs00514070

Type: Ionized
Formula: C21H22NO4+
SMILES:   o1cc(c2c1ccc(O)c2C[NH+]1CCCC1)C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C21H21NO4/c1-25-15-6-4-14(5-7-15)21(24)17-13-26-19-9-8-18(23)16(20(17)19)12-22-10-2-3-11-22/h4-9,13,23H,2-3,10-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.9538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.41 g/mol  logS: -4.99089  SlogP: 2.8231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735903  Sterimol/B1: 2.71597  Sterimol/B2: 4.10117  Sterimol/B3: 5.81498
  Sterimol/B4: 6.55674  Sterimol/L: 16.0287 
 
 Surface and Volume Properties
  Accessible surface: 598.584  Positive charged surface: 427.238  Negative charged surface: 168.575  Volume: 342.125
  Hydrophobic surface: 516.208  Hydrophilic surface: 82.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs00514069
CHEMBLOCK-ZINC01075153