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MAYBRIDGE-ZINC00088479

 MMsINC code: MMs02129789
Type: Neutral
Formula: C13H20O5
SMILES:   O=C1C(CCC1CCC(OC)=O)CCC(OC)=O
InChI:   InChI=1/C13H20O5/c1-17-11(14)7-5-9-3-4-10(13(9)16)6-8-12(15)18-2/h9-10H,3-8H2,1-2H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.298 g/mol  logS: -0.97095  SlogP: 1.4881  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0699998  Sterimol/B1: 2.35253  Sterimol/B2: 2.94023  Sterimol/B3: 3.47738
  Sterimol/B4: 8.26763  Sterimol/L: 15.3 
 
 Surface and Volume Properties
  Accessible surface: 513.347  Positive charged surface: 401.529  Negative charged surface: 111.817  Volume: 250.875
  Hydrophobic surface: 405.407  Hydrophilic surface: 107.94
 
 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.