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ALFAAESAR-ZINC04267017

 MMsINC code: MMs00024660
Type: Neutral
Formula: C8H13NO3
SMILES:   O(C(=O)C(N=C=O)C(C)C)CC
InChI:   InChI=1/C8H13NO3/c1-4-12-8(11)7(6(2)3)9-5-10/h6-7H,4H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.95746  SlogP: 0.9099  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0847675  Sterimol/B1: 2.57229  Sterimol/B2: 3.35523  Sterimol/B3: 3.88825
  Sterimol/B4: 5.0773  Sterimol/L: 11.3945 
 
 Surface and Volume Properties
  Accessible surface: 383.061  Positive charged surface: 250.134  Negative charged surface: 132.927  Volume: 173.5
  Hydrophobic surface: 205.72  Hydrophilic surface: 177.341
 
 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: no related molecules available.