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NCID-ZINC06003379

 MMsINC code: MMs02514907
Type: Neutral
Formula: C6H10O4
SMILES:   O1C(C(O)CO)C(C)C1=O
InChI:   InChI=1/C6H10O4/c1-3-5(4(8)2-7)10-6(3)9/h3-5,7-8H,2H2,1H3/t3-,4+,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: 0.17384  SlogP: -1.0989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147152  Sterimol/B1: 2.43497  Sterimol/B2: 2.86961  Sterimol/B3: 3.20889
  Sterimol/B4: 4.79367  Sterimol/L: 10.4676 
 
 Surface and Volume Properties
  Accessible surface: 320.048  Positive charged surface: 188.084  Negative charged surface: 105.967  Volume: 133.25
  Hydrophobic surface: 138.888  Hydrophilic surface: 181.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.