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NCID-ZINC01640002

 MMsINC code: MMs02282127
Type: Neutral
Formula: C10H18O5
SMILES:   O(C(=O)C(CCCO)C(OCC)=O)CC
InChI:   InChI=1/C10H18O5/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8,11H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.249 g/mol  logS: -1.01878  SlogP: 0.5013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560786  Sterimol/B1: 2.48115  Sterimol/B2: 2.8364  Sterimol/B3: 3.06519
  Sterimol/B4: 8.03631  Sterimol/L: 13.9129 
 
 Surface and Volume Properties
  Accessible surface: 465.323  Positive charged surface: 352.958  Negative charged surface: 112.365  Volume: 215.875
  Hydrophobic surface: 311.069  Hydrophilic surface: 154.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.