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PUBCHEM-ZINC05138417

MMsINC code: MMs03210415

Type: Ionized
Formula: C17H28N3O6-
SMILES:   O=C(NC(C(C)C)C(=O)[O-])C1N(CCC1)C(=O)C(CCC)CC(=O)NO
InChI:   InChI=1/C17H29N3O6/c1-4-6-11(9-13(21)19-26)16(23)20-8-5-7-12(20)15(22)18-14(10(2)3)17(24)25/h10-12,14,26H,4-9H2,1-3H3,(H,18,22)(H,19,21)(H,24,25)/p-1/t11-,12+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.0047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.426 g/mol  logS: -2.44711  SlogP: -0.8201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802737  Sterimol/B1: 1.969  Sterimol/B2: 2.64568  Sterimol/B3: 4.46153
  Sterimol/B4: 9.77297  Sterimol/L: 17.1461 
 
 Surface and Volume Properties
  Accessible surface: 632.898  Positive charged surface: 406.715  Negative charged surface: 226.183  Volume: 353.625
  Hydrophobic surface: 354.853  Hydrophilic surface: 278.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03210414
PUBCHEM-ZINC05138417