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NCID-ZINC01599039

 MMsINC code: MMs02252449
Type: Neutral
Formula: C9H18O5
SMILES:   O(C(=O)C(O)C)CCOCCOCC
InChI:   InChI=1/C9H18O5/c1-3-12-4-5-13-6-7-14-9(11)8(2)10/h8,10H,3-7H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.238 g/mol  logS: -0.73587  SlogP: -0.0365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10962  Sterimol/B1: 2.24088  Sterimol/B2: 2.33283  Sterimol/B3: 4.37102
  Sterimol/B4: 6.18823  Sterimol/L: 13.7051 
 
 Surface and Volume Properties
  Accessible surface: 478.069  Positive charged surface: 377.871  Negative charged surface: 100.198  Volume: 204.5
  Hydrophobic surface: 343.597  Hydrophilic surface: 134.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.