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ALFAAESAR-ZINC01712631

 MMsINC code: MMs00022040
Type: Neutral
Formula: C8H15NO3
SMILES:   O(C(=O)C(=O)N(CC)CC)CC
InChI:   InChI=1/C8H15NO3/c1-4-9(5-2)7(10)8(11)12-6-3/h4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -1.04692  SlogP: 0.4179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713239  Sterimol/B1: 2.25343  Sterimol/B2: 2.40301  Sterimol/B3: 3.47634
  Sterimol/B4: 6.44402  Sterimol/L: 12.6082 
 
 Surface and Volume Properties
  Accessible surface: 398.104  Positive charged surface: 291.241  Negative charged surface: 106.863  Volume: 177.625
  Hydrophobic surface: 272.424  Hydrophilic surface: 125.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.