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OAKWOOD-ZINC02580940

 MMsINC code: MMs02546942
Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(=O)C(N(C)C)CC(OC)=O)C
InChI:   InChI=1/C8H15NO4/c1-9(2)6(8(11)13-4)5-7(10)12-3/h6H,5H2,1-4H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.18669  SlogP: -0.3473  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127166  Sterimol/B1: 2.53875  Sterimol/B2: 2.54883  Sterimol/B3: 4.16376
  Sterimol/B4: 6.46209  Sterimol/L: 12.486 
 
 Surface and Volume Properties
  Accessible surface: 402.656  Positive charged surface: 350.72  Negative charged surface: 51.9359  Volume: 184.5
  Hydrophobic surface: 345.63  Hydrophilic surface: 57.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02546943
OAKWOOD-ZINC02580940