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NCID-ZINC05441081

 MMsINC code: MMs02463457
Type: Neutral
Formula: C21H18O8
SMILES:   O(C)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(CC(O)(CC2)C(=O)CO)c1O
InChI:   InChI=1/C21H18O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,22,24,26,28H,5-8H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.367 g/mol  logS: -3.55842  SlogP: 0.66294  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0212388  Sterimol/B1: 2.56957  Sterimol/B2: 3.20028  Sterimol/B3: 3.27768
  Sterimol/B4: 7.01116  Sterimol/L: 18.4785 
 
 Surface and Volume Properties
  Accessible surface: 594.592  Positive charged surface: 405.093  Negative charged surface: 189.499  Volume: 340.375
  Hydrophobic surface: 353.833  Hydrophilic surface: 240.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.