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FRINTON-ZINC06020929

 MMsINC code: MMs01728157
Type: Neutral
Formula: C9H16O4
SMILES:   O(C(CC(OC(=O)C)C)C)C(=O)C
InChI:   InChI=1/C9H16O4/c1-6(12-8(3)10)5-7(2)13-9(4)11/h6-7H,5H2,1-4H3/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.27779  SlogP: 1.2797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137103  Sterimol/B1: 2.36995  Sterimol/B2: 2.6816  Sterimol/B3: 3.34073
  Sterimol/B4: 7.36995  Sterimol/L: 9.17304 
 
 Surface and Volume Properties
  Accessible surface: 399.456  Positive charged surface: 253.06  Negative charged surface: 146.396  Volume: 192.625
  Hydrophobic surface: 292.388  Hydrophilic surface: 107.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.