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CHEMBLOCK-ZINC03105865

 MMsINC code: MMs00536462
Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(=O)C(NC(OC)=O)C(C)C)C
InChI:   InChI=1/C8H15NO4/c1-5(2)6(7(10)12-3)9-8(11)13-4/h5-6H,1-4H3,(H,9,11)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.97885  SlogP: 0.54  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129274  Sterimol/B1: 2.09538  Sterimol/B2: 2.94327  Sterimol/B3: 4.87618
  Sterimol/B4: 5.54889  Sterimol/L: 12.9457 
 
 Surface and Volume Properties
  Accessible surface: 401.543  Positive charged surface: 310.744  Negative charged surface: 90.7991  Volume: 184.375
  Hydrophobic surface: 278.517  Hydrophilic surface: 123.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.