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PUBCHEM-ZINC01810977

 MMsINC code: MMs02821410
Type: Ionized
Formula: C23H26NO6+
SMILES:   O1CC[NH+](CC1)CC(O)COc1cc2OC=C(Oc3cc(ccc3)C)C(=O)c2cc1
InChI:   InChI=1/C23H25NO6/c1-16-3-2-4-19(11-16)30-22-15-29-21-12-18(5-6-20(21)23(22)26)28-14-17(25)13-24-7-9-27-10-8-24/h2-6,11-12,15,17,25H,7-10,13-14H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.462 g/mol  logS: -4.78727  SlogP: 1.14532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0347324  Sterimol/B1: 2.32728  Sterimol/B2: 2.49909  Sterimol/B3: 5.15211
  Sterimol/B4: 7.22568  Sterimol/L: 22.1722 
 
 Surface and Volume Properties
  Accessible surface: 719.085  Positive charged surface: 500.558  Negative charged surface: 218.527  Volume: 392.875
  Hydrophobic surface: 608.188  Hydrophilic surface: 110.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02821409
PUBCHEM-ZINC01810977