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NCID-ZINC01604397

 MMsINC code: MMs02256890
Type: Neutral
Formula: C7H12O5
SMILES:   O(C(CCC(O)=O)CC(O)=O)C
InChI:   InChI=1/C7H12O5/c1-12-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.00507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: 0.30953  SlogP: 0.3409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607095  Sterimol/B1: 2.25179  Sterimol/B2: 2.44977  Sterimol/B3: 3.01497
  Sterimol/B4: 5.73586  Sterimol/L: 12.807 
 
 Surface and Volume Properties
  Accessible surface: 362.068  Positive charged surface: 255.527  Negative charged surface: 106.541  Volume: 160.75
  Hydrophobic surface: 166.357  Hydrophilic surface: 195.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02256891
NCID-ZINC01604397