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CHEMBRIDGE-ZINC05018204

 MMsINC code: MMs00827472
Type: Neutral
Formula: C12H21NO4
SMILES:   O(C(=O)C1N(C1)C(CC)C(OC)=O)CCCC
InChI:   InChI=1/C12H21NO4/c1-4-6-7-17-12(15)10-8-13(10)9(5-2)11(14)16-3/h9-10H,4-8H2,1-3H3/t9-,10-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -2.02679  SlogP: 0.9655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0775537  Sterimol/B1: 3.21308  Sterimol/B2: 3.51808  Sterimol/B3: 4.18253
  Sterimol/B4: 4.77549  Sterimol/L: 14.4627 
 
 Surface and Volume Properties
  Accessible surface: 475.96  Positive charged surface: 352.946  Negative charged surface: 123.014  Volume: 247
  Hydrophobic surface: 371.726  Hydrophilic surface: 104.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.