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PUBCHEM-ZINC06760845

 MMsINC code: MMs03854100
Type: Neutral
Formula: C11H19NO3
SMILES:   O(C(=O)C(NC(=O)\C=C\C)CC(C)C)C
InChI:   InChI=1/C11H19NO3/c1-5-6-10(13)12-9(7-8(2)3)11(14)15-4/h5-6,8-9H,7H2,1-4H3,(H,12,13)/b6-5+/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.277 g/mol  logS: -2.55733  SlogP: 1.2664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10443  Sterimol/B1: 3.34918  Sterimol/B2: 3.46836  Sterimol/B3: 3.51484
  Sterimol/B4: 6.61081  Sterimol/L: 14.2953 
 
 Surface and Volume Properties
  Accessible surface: 468.366  Positive charged surface: 337.562  Negative charged surface: 130.804  Volume: 222
  Hydrophobic surface: 350.737  Hydrophilic surface: 117.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.