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NCID-ZINC01584906

 MMsINC code: MMs02241438
Type: Neutral
Formula: C9H16O6
SMILES:   O(CCC(O)=O)CCCOCCC(O)=O
InChI:   InChI=1/C9H16O6/c10-8(11)2-6-14-4-1-5-15-7-3-9(12)13/h1-7H2,(H,10,11)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.70043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.221 g/mol  logS: 0.16689  SlogP: 0.3591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177148  Sterimol/B1: 2.30263  Sterimol/B2: 2.37522  Sterimol/B3: 2.37581
  Sterimol/B4: 3.53398  Sterimol/L: 18.7956 
 
 Surface and Volume Properties
  Accessible surface: 479.817  Positive charged surface: 347.386  Negative charged surface: 132.431  Volume: 206
  Hydrophobic surface: 270.211  Hydrophilic surface: 209.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02241439
NCID-ZINC01584906