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PUBCHEM-ZINC02043614

 MMsINC code: MMs02864112
Type: Neutral
Formula: C10H18O5
SMILES:   O1C(OCC1CO)(CCC(OCC)=O)C
InChI:   InChI=1/C10H18O5/c1-3-13-9(12)4-5-10(2)14-7-8(6-11)15-10/h8,11H,3-7H2,1-2H3/t8-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.249 g/mol  logS: -1.02436  SlogP: 0.4536  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0637195  Sterimol/B1: 3.41431  Sterimol/B2: 3.56521  Sterimol/B3: 3.69607
  Sterimol/B4: 3.79424  Sterimol/L: 15.8016 
 
 Surface and Volume Properties
  Accessible surface: 460.129  Positive charged surface: 348.662  Negative charged surface: 111.467  Volume: 212.125
  Hydrophobic surface: 310.162  Hydrophilic surface: 149.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.