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SIAL-ZINC02555632

 MMsINC code: MMs03914488
Type: Neutral
Formula: C9H14O6
SMILES:   O(C(CC(OCC)=O)CC(O)=O)C(=O)C
InChI:   InChI=1/C9H14O6/c1-3-14-9(13)5-7(4-8(11)12)15-6(2)10/h7H,3-5H2,1-2H3,(H,11,12)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.68425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.205 g/mol  logS: -0.50113  SlogP: 0.346  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10086  Sterimol/B1: 2.86525  Sterimol/B2: 3.65954  Sterimol/B3: 4.4767
  Sterimol/B4: 5.28337  Sterimol/L: 12.4237 
 
 Surface and Volume Properties
  Accessible surface: 443.658  Positive charged surface: 292.593  Negative charged surface: 151.065  Volume: 197.625
  Hydrophobic surface: 270.565  Hydrophilic surface: 173.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03914489
SIAL-ZINC02555632