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NCID-ZINC05822294

 MMsINC code: MMs02502246
Type: Neutral
Formula: C11H14O7
SMILES:   O1CC(O)C2OC(=O)C1(O)C2(OC(=O)C)CC=C
InChI:   InChI=1/C11H14O7/c1-3-4-10(18-6(2)12)8-7(13)5-16-11(10,15)9(14)17-8/h3,7-8,13,15H,1,4-5H2,2H3/t7-,8-,10+,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.226 g/mol  logS: -1.19704  SlogP: -1.1305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237764  Sterimol/B1: 2.40234  Sterimol/B2: 2.61904  Sterimol/B3: 4.24488
  Sterimol/B4: 7.6731  Sterimol/L: 10.497 
 
 Surface and Volume Properties
  Accessible surface: 424.211  Positive charged surface: 250.774  Negative charged surface: 173.437  Volume: 219
  Hydrophobic surface: 210.616  Hydrophilic surface: 213.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.