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NCID-ZINC05600941

 MMsINC code: MMs02479223
Type: Neutral
Formula: C12H20O4
SMILES:   O1C(CO)C(O)C=CC1OCCCCC=C
InChI:   InChI=1/C12H20O4/c1-2-3-4-5-8-15-12-7-6-10(14)11(9-13)16-12/h2,6-7,10-14H,1,3-5,8-9H2/t10-,11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -1.72817  SlogP: 0.9936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549188  Sterimol/B1: 2.71096  Sterimol/B2: 3.49814  Sterimol/B3: 3.95646
  Sterimol/B4: 5.65891  Sterimol/L: 15.6205 
 
 Surface and Volume Properties
  Accessible surface: 492.404  Positive charged surface: 364.096  Negative charged surface: 128.308  Volume: 234.625
  Hydrophobic surface: 311.011  Hydrophilic surface: 181.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.