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PUBCHEM-ZINC04203095

 MMsINC code: MMs03099379
Type: Neutral
Formula: C12H21NO4
SMILES:   O(C(=O)C1C(C)C(NC1C)C(OCC)=O)CC
InChI:   InChI=1/C12H21NO4/c1-5-16-11(14)9-7(3)10(13-8(9)4)12(15)17-6-2/h7-10,13H,5-6H2,1-4H3/t7-,8+,9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -1.46431  SlogP: 0.7252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702285  Sterimol/B1: 2.87222  Sterimol/B2: 2.97716  Sterimol/B3: 4.16453
  Sterimol/B4: 5.76672  Sterimol/L: 16.139 
 
 Surface and Volume Properties
  Accessible surface: 497.111  Positive charged surface: 358.24  Negative charged surface: 138.871  Volume: 244.25
  Hydrophobic surface: 335.247  Hydrophilic surface: 161.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.