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PUBCHEM-ZINC05962783

 MMsINC code: MMs03463058
Type: Neutral
Formula: C14H23NO6
SMILES:   O1C(C(NC(=O)C)CC(C)C)C(CC1C(O)=O)C(OC)=O
InChI:   InChI=1/C14H23NO6/c1-7(2)5-10(15-8(3)16)12-9(14(19)20-4)6-11(21-12)13(17)18/h7,9-12H,5-6H2,1-4H3,(H,15,16)(H,17,18)/t9-,10+,11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.339 g/mol  logS: -1.98363  SlogP: 0.5685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1282  Sterimol/B1: 2.46606  Sterimol/B2: 4.48238  Sterimol/B3: 4.96092
  Sterimol/B4: 6.47568  Sterimol/L: 12.7912 
 
 Surface and Volume Properties
  Accessible surface: 540.517  Positive charged surface: 383.421  Negative charged surface: 157.096  Volume: 283
  Hydrophobic surface: 355.226  Hydrophilic surface: 185.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03463059
PUBCHEM-ZINC05962783