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PUBCHEM-ZINC06068026

MMsINC code: MMs03520989

Type: Neutral
Formula: C21H28O6
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(O)C3)C)C(O)CC12C)C(=O)CO
InChI:   InChI=1/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,22,24-25,27H,4,6,8-10H2,1-2H3/t12-,13-,15+,16+,18+,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=162.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.449 g/mol  logS: -2.64554  SlogP: 0.5284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138785  Sterimol/B1: 2.38806  Sterimol/B2: 4.77322  Sterimol/B3: 4.80637
  Sterimol/B4: 5.04148  Sterimol/L: 15.5395 
 
 Surface and Volume Properties
  Accessible surface: 549.265  Positive charged surface: 362.281  Negative charged surface: 186.984  Volume: 347
  Hydrophobic surface: 297.863  Hydrophilic surface: 251.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.