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PUBCHEM-ZINC05854918

 MMsINC code: MMs03419066
Type: Neutral
Formula: C13H21NO5
SMILES:   O=C1NC(C(OCC)=O)(C(OCC)=O)C(C1)C(C)C
InChI:   InChI=1/C13H21NO5/c1-5-18-11(16)13(12(17)19-6-2)9(8(3)4)7-10(15)14-13/h8-9H,5-7H2,1-4H3,(H,14,15)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.313 g/mol  logS: -2.69861  SlogP: 0.6435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187013  Sterimol/B1: 3.43113  Sterimol/B2: 3.632  Sterimol/B3: 4.70425
  Sterimol/B4: 8.01179  Sterimol/L: 13.2156 
 
 Surface and Volume Properties
  Accessible surface: 511.469  Positive charged surface: 345.92  Negative charged surface: 165.55  Volume: 260.75
  Hydrophobic surface: 328.628  Hydrophilic surface: 182.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.