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PUBCHEM-ZINC05723504

 MMsINC code: MMs03359708
Type: Ionized
Formula: C21H26NO5+
SMILES:   O(C)c1cc(ccc1O)C1[NH2+]C(C(C)C(=O)C1C)c1cc(OC)c(O)cc1
InChI:   InChI=1/C21H25NO5/c1-11-19(13-5-7-15(23)17(9-13)26-3)22-20(12(2)21(11)25)14-6-8-16(24)18(10-14)27-4/h5-12,19-20,22-24H,1-4H3/p+1/t11-,12-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.441 g/mol  logS: -2.89332  SlogP: 2.5067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182865  Sterimol/B1: 2.50389  Sterimol/B2: 2.75602  Sterimol/B3: 6.53088
  Sterimol/B4: 7.69793  Sterimol/L: 15.9813 
 
 Surface and Volume Properties
  Accessible surface: 632.191  Positive charged surface: 454.651  Negative charged surface: 177.54  Volume: 366.25
  Hydrophobic surface: 464.109  Hydrophilic surface: 168.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03359707
PUBCHEM-ZINC05723504