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NCID-ZINC01625147

 MMsINC code: MMs02271985
Type: Neutral
Formula: C21H26O7
SMILES:   O1C2C3C4C(C(OC)=O)(C(C=C3OC2OC12CCCCC2)C)C(=O)CCC4=O
InChI:   InChI=1/C21H26O7/c1-11-10-13-15(16-12(22)6-7-14(23)21(11,16)19(24)25-2)17-18(26-13)28-20(27-17)8-4-3-5-9-20/h10-11,15-18H,3-9H2,1-2H3/t11-,15+,16+,17+,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.432 g/mol  logS: -2.84709  SlogP: 2.2759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141451  Sterimol/B1: 3.23726  Sterimol/B2: 3.24859  Sterimol/B3: 5.13363
  Sterimol/B4: 6.1598  Sterimol/L: 15.243 
 
 Surface and Volume Properties
  Accessible surface: 554.592  Positive charged surface: 398.641  Negative charged surface: 155.951  Volume: 348.75
  Hydrophobic surface: 438.698  Hydrophilic surface: 115.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.