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PUBCHEM-ZINC06443068

 MMsINC code: MMs03733203
Type: Neutral
Formula: C19H22O6
SMILES:   O1C(C23OC2C2OC(=O)C4(C2C(C3=CC1=O)(CC=C4)C)C)C(CO)C
InChI:   InChI=1/C19H22O6/c1-9(8-20)14-19-10(7-11(21)23-14)17(2)5-4-6-18(3)13(17)12(15(19)25-19)24-16(18)22/h4,6-7,9,12-15,20H,5,8H2,1-3H3/t9-,12+,13-,14+,15+,17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.379 g/mol  logS: -3.0176  SlogP: 1.1319  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125386  Sterimol/B1: 2.89717  Sterimol/B2: 3.69939  Sterimol/B3: 4.61683
  Sterimol/B4: 5.06275  Sterimol/L: 14.7834 
 
 Surface and Volume Properties
  Accessible surface: 504.129  Positive charged surface: 313.874  Negative charged surface: 190.255  Volume: 306.875
  Hydrophobic surface: 279.88  Hydrophilic surface: 224.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.