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PUBCHEM-ZINC05158412

 MMsINC code: MMs03214665
Type: Neutral
Formula: C15H22N2O7
SMILES:   OC(=O)C1NCC(C(C)=C)C1CC(=O)NC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C15H22N2O7/c1-7(2)9-6-16-13(15(23)24)8(9)5-11(18)17-10(14(21)22)3-4-12(19)20/h8-10,13,16H,1,3-6H2,2H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t8-,9+,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.348 g/mol  logS: -0.60491  SlogP: -0.3244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877349  Sterimol/B1: 2.14314  Sterimol/B2: 2.94375  Sterimol/B3: 4.85757
  Sterimol/B4: 7.64042  Sterimol/L: 14.0699 
 
 Surface and Volume Properties
  Accessible surface: 550.414  Positive charged surface: 366.676  Negative charged surface: 183.737  Volume: 304.5
  Hydrophobic surface: 241.247  Hydrophilic surface: 309.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03214666
PUBCHEM-ZINC05158412