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TYGER-ZINC04203049

 MMsINC code: MMs03950473
Type: Neutral
Formula: C11H19NO4
SMILES:   O(C(=O)C1CNC(C(OCC)=O)C1C)CC
InChI:   InChI=1/C11H19NO4/c1-4-15-10(13)8-6-12-9(7(8)3)11(14)16-5-2/h7-9,12H,4-6H2,1-3H3/t7-,8+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.276 g/mol  logS: -1.1371  SlogP: 0.3367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700202  Sterimol/B1: 2.95312  Sterimol/B2: 3.26421  Sterimol/B3: 4.18914
  Sterimol/B4: 4.43162  Sterimol/L: 16.1646 
 
 Surface and Volume Properties
  Accessible surface: 476.09  Positive charged surface: 352.526  Negative charged surface: 123.564  Volume: 227.5
  Hydrophobic surface: 325.41  Hydrophilic surface: 150.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.