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PUBCHEM-ZINC03798087

 MMsINC code: MMs03076517
Type: Neutral
Formula: C10H16O5
SMILES:   O1C(CC(O)\C=C\C(O)C(O)CC1=O)C
InChI:   InChI=1/C10H16O5/c1-6-4-7(11)2-3-8(12)9(13)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)=62.324 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: 0.210003  Sterimol/B1: 2.02798  Sterimol/B2: 3.18073  Sterimol/B3: 4.43984
  Sterimol/B4: 5.83722  Sterimol/L: 10.677 
 
 Surface and Volume Properties
  Accessible surface: 388.221  Positive charged surface: 274.829  Negative charged surface: 113.393  Volume: 199.125
  Hydrophobic surface: 195.334  Hydrophilic surface: 192.887
 
 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.