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NCID-ZINC05217453

 MMsINC code: MMs02449832
Type: Neutral
Formula: C20H18O6
SMILES:   O(C(=O)C)C1C2C(CCC1)C(=O)c1c(C2=O)c(O)c2c(cccc2)c1O
InChI:   InChI=1/C20H18O6/c1-9(21)26-13-8-4-7-12-14(13)20(25)16-15(19(12)24)17(22)10-5-2-3-6-11(10)18(16)23/h2-3,5-6,12-14,22-23H,4,7-8H2,1H3/t12-,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.358 g/mol  logS: -3.98016  SlogP: 2.978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936895  Sterimol/B1: 2.15712  Sterimol/B2: 2.39337  Sterimol/B3: 5.17922
  Sterimol/B4: 7.31059  Sterimol/L: 16.2405 
 
 Surface and Volume Properties
  Accessible surface: 551.816  Positive charged surface: 341.25  Negative charged surface: 200.019  Volume: 315.75
  Hydrophobic surface: 401.286  Hydrophilic surface: 150.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.