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CHEMBRIDGE-ZINC01145120

 MMsINC code: MMs00671173
Type: Ionized
Formula: C20H27N2O6+
SMILES:   O1CC[NH+](CC1)CCN1C(C(C(=O)C)C(=O)C1=O)c1cc(OC)ccc1OC
InChI:   InChI=1/C20H26N2O6/c1-13(23)17-18(15-12-14(26-2)4-5-16(15)27-3)22(20(25)19(17)24)7-6-21-8-10-28-11-9-21/h4-5,12,17-18H,6-11H2,1-3H3/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.444 g/mol  logS: -2.26614  SlogP: -0.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172172  Sterimol/B1: 2.41175  Sterimol/B2: 4.73877  Sterimol/B3: 5.37321
  Sterimol/B4: 10.8621  Sterimol/L: 14.9796 
 
 Surface and Volume Properties
  Accessible surface: 652.923  Positive charged surface: 487.773  Negative charged surface: 165.15  Volume: 376
  Hydrophobic surface: 503.009  Hydrophilic surface: 149.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00671169
CHEMBRIDGE-ZINC01145120