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NCID-ZINC01714307

 MMsINC code: MMs02340553
Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(=O)C(NC(=O)C)C(O)C)CC
InChI:   InChI=1/C8H15NO4/c1-4-13-8(12)7(5(2)10)9-6(3)11/h5,7,10H,4H2,1-3H3,(H,9,11)/t5-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.63052  SlogP: -0.565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607907  Sterimol/B1: 2.83357  Sterimol/B2: 3.28093  Sterimol/B3: 3.7155
  Sterimol/B4: 4.7282  Sterimol/L: 12.9493 
 
 Surface and Volume Properties
  Accessible surface: 396.465  Positive charged surface: 269.563  Negative charged surface: 126.902  Volume: 182.25
  Hydrophobic surface: 255.3  Hydrophilic surface: 141.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.