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NCID-ZINC01640943

 MMsINC code: MMs02282997
Type: Tautomer
Formula: C12H19NO5
SMILES:   O(C(=O)C(NC(=O)\C=C/C(O)=O)CC(C)C)CC
InChI:   InChI=1/C12H19NO5/c1-4-18-12(17)9(7-8(2)3)13-10(14)5-6-11(15)16/h5-6,8-9H,4,7H2,1-3H3,(H,13,14)(H,15,16)/b6-5-/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.286 g/mol  logS: -2.55957  SlogP: 0.7212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762777  Sterimol/B1: 2.84664  Sterimol/B2: 3.13154  Sterimol/B3: 4.09256
  Sterimol/B4: 6.00107  Sterimol/L: 15.2284 
 
 Surface and Volume Properties
  Accessible surface: 499.963  Positive charged surface: 328.693  Negative charged surface: 171.269  Volume: 248
  Hydrophobic surface: 293.208  Hydrophilic surface: 206.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs02282996
NCID-ZINC01640943