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PUBCHEM-ZINC05763825

 MMsINC code: MMs03377187
Type: Neutral
Formula: C10H16O5
SMILES:   O1C(CC(O)C(O)\C=C\C(O)CC1=O)C
InChI:   InChI=1/C10H16O5/c1-6-4-9(13)8(12)3-2-7(11)5-10(14)15-6/h2-3,6-9,11-13H,4-5H2,1H3/b3-2+/t6-,7-,8+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.233 g/mol  logS: -0.45665  SlogP: -0.6492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24145  Sterimol/B1: 2.51265  Sterimol/B2: 3.37171  Sterimol/B3: 3.4991
  Sterimol/B4: 6.29672  Sterimol/L: 10.5133 
 
 Surface and Volume Properties
  Accessible surface: 389.69  Positive charged surface: 278.897  Negative charged surface: 110.793  Volume: 198
  Hydrophobic surface: 208.132  Hydrophilic surface: 181.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.