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PUBCHEM-ZINC01473270

 MMsINC code: MMs02811336
Type: Ionized
Formula: C18H29N2O5+
SMILES:   O(CC(O)C[NH+]1C(CC(O)CC1(C)C)(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H28N2O5/c1-17(2)9-14(21)10-18(3,4)19(17)11-15(22)12-25-16-7-5-13(6-8-16)20(23)24/h5-8,14-15,21-22H,9-12H2,1-4H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.439 g/mol  logS: -3.55513  SlogP: 0.9313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890632  Sterimol/B1: 2.54091  Sterimol/B2: 3.06299  Sterimol/B3: 5.08275
  Sterimol/B4: 6.96863  Sterimol/L: 18.2602 
 
 Surface and Volume Properties
  Accessible surface: 597.374  Positive charged surface: 369.811  Negative charged surface: 227.563  Volume: 347.625
  Hydrophobic surface: 387.777  Hydrophilic surface: 209.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02811335
PUBCHEM-ZINC01473270