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PUBCHEM-ZINC04203100

 MMsINC code: MMs03099384
Type: Neutral
Formula: C13H23NO4
SMILES:   O(C(=O)C1C(CC)C(NC1C)C(OCC)=O)CC
InChI:   InChI=1/C13H23NO4/c1-5-9-10(12(15)17-6-2)8(4)14-11(9)13(16)18-7-3/h8-11,14H,5-7H2,1-4H3/t8-,9+,10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.33 g/mol  logS: -1.97953  SlogP: 1.1153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118998  Sterimol/B1: 2.32856  Sterimol/B2: 2.36645  Sterimol/B3: 5.7471
  Sterimol/B4: 6.90671  Sterimol/L: 16.1648 
 
 Surface and Volume Properties
  Accessible surface: 518.111  Positive charged surface: 376.42  Negative charged surface: 141.69  Volume: 260.875
  Hydrophobic surface: 359.873  Hydrophilic surface: 158.238
 
 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.