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NCID-ZINC05461906

 MMsINC code: MMs02464053
Type: Neutral
Formula: C21H24O7
SMILES:   O1C2C(c3oc(CC(C(C)=C)C(O)\C=C(\C2O)/C1=O)c(c3)C(OC)=O)C(C)=C
InChI:   InChI=1/C21H24O7/c1-9(2)11-7-15-12(20(24)26-5)8-16(27-15)17(10(3)4)19-18(23)13(6-14(11)22)21(25)28-19/h6,8,11,14,17-19,22-23H,1,3,7H2,2,4-5H3/b13-6+/t11-,14+,17-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.416 g/mol  logS: -4.46854  SlogP: 2.04787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180816  Sterimol/B1: 2.76037  Sterimol/B2: 3.09922  Sterimol/B3: 5.42853
  Sterimol/B4: 9.74248  Sterimol/L: 14.6488 
 
 Surface and Volume Properties
  Accessible surface: 594.58  Positive charged surface: 403.942  Negative charged surface: 190.638  Volume: 358.625
  Hydrophobic surface: 389.358  Hydrophilic surface: 205.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.