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NCID-ZINC05029434

 MMsINC code: MMs02430132
Type: Neutral
Formula: C9H14O6
SMILES:   O1CCOC1(CCC(O)=O)CCC(O)=O
InChI:   InChI=1/C9H14O6/c10-7(11)1-3-9(4-2-8(12)13)14-5-6-15-9/h1-6H2,(H,10,11)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.205 g/mol  logS: -0.23968  SlogP: 0.4591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10633  Sterimol/B1: 2.32853  Sterimol/B2: 2.51137  Sterimol/B3: 4.01528
  Sterimol/B4: 7.07537  Sterimol/L: 12.619 
 
 Surface and Volume Properties
  Accessible surface: 410.345  Positive charged surface: 289.62  Negative charged surface: 120.725  Volume: 192.75
  Hydrophobic surface: 200.364  Hydrophilic surface: 209.981
 
 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


MMs02430133
NCID-ZINC05029434