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PUBCHEM-ZINC05879453

 MMsINC code: MMs03426113
Type: Neutral
Formula: C10H16O5
SMILES:   O1CCCC1C(CC(OC)=O)C(OC)=O
InChI:   InChI=1/C10H16O5/c1-13-9(11)6-7(10(12)14-2)8-4-3-5-15-8/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.233 g/mol  logS: -0.7403  SlogP: 0.5177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110871  Sterimol/B1: 3.42302  Sterimol/B2: 3.49292  Sterimol/B3: 4.55
  Sterimol/B4: 4.80422  Sterimol/L: 13.08 
 
 Surface and Volume Properties
  Accessible surface: 430.955  Positive charged surface: 355.12  Negative charged surface: 75.8356  Volume: 203.5
  Hydrophobic surface: 361.989  Hydrophilic surface: 68.966
 
 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.