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NCID-ZINC05496502

 MMsINC code: MMs02467879
Type: Neutral
Formula: C20H22O7
SMILES:   O1C2C1(C)C1(O)C(=C(CC(OC(=O)\C(=C/C)\C)C3C1OC(=O)C3=C)C)C2=O
InChI:   InChI=1/C20H22O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-12,15-16,24H,4,7H2,1-3,5H3/b8-6-/t11-,12-,15+,16+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.389 g/mol  logS: -3.43451  SlogP: 1.1537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111777  Sterimol/B1: 2.73868  Sterimol/B2: 3.11502  Sterimol/B3: 4.84745
  Sterimol/B4: 8.19119  Sterimol/L: 15.05 
 
 Surface and Volume Properties
  Accessible surface: 580.534  Positive charged surface: 332.121  Negative charged surface: 248.413  Volume: 339.125
  Hydrophobic surface: 381.452  Hydrophilic surface: 199.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.