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PUBCHEM-ZINC01854232

 MMsINC code: MMs02827474
Type: Ionized
Formula: C22H28NO5+
SMILES:   o1c2c(ccc3c2cccc3OCC(O)C[NH2+]C(C)C)c(C(OCC)=O)c1C
InChI:   InChI=1/C22H27NO5/c1-5-26-22(25)20-14(4)28-21-17-7-6-8-19(16(17)9-10-18(20)21)27-12-15(24)11-23-13(2)3/h6-10,13,15,23-24H,5,11-12H2,1-4H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.468 g/mol  logS: -5.97523  SlogP: 2.78262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199962  Sterimol/B1: 2.42801  Sterimol/B2: 2.52272  Sterimol/B3: 3.98665
  Sterimol/B4: 10.4385  Sterimol/L: 19.3882 
 
 Surface and Volume Properties
  Accessible surface: 711.667  Positive charged surface: 486.549  Negative charged surface: 209.179  Volume: 385.625
  Hydrophobic surface: 565.947  Hydrophilic surface: 145.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02827473
PUBCHEM-ZINC01854232