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ALFAAESAR-ZINC01693595

 MMsINC code: MMs00021924
Type: Neutral
Formula: C9H16O4
SMILES:   O1C(OCC1C)(CC(OCC)=O)C
InChI:   InChI=1/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3/t7-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.35234  SlogP: 1.0911  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0875538  Sterimol/B1: 3.11657  Sterimol/B2: 3.59629  Sterimol/B3: 3.86981
  Sterimol/B4: 4.7246  Sterimol/L: 12.4066 
 
 Surface and Volume Properties
  Accessible surface: 412.129  Positive charged surface: 309.589  Negative charged surface: 102.54  Volume: 185.875
  Hydrophobic surface: 303.533  Hydrophilic surface: 108.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.