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PUBCHEM-ZINC05767525

 MMsINC code: MMs03380254
Type: Neutral
Formula: C22H32O7
SMILES:   O1C2C(=C)C(C)(C(O)C2O)C2(CC(OC(=O)CC(C)C)C(=CC12)C)COC(=O)C
InChI:   InChI=1/C22H32O7/c1-11(2)7-17(24)28-15-9-22(10-27-14(5)23)16(8-12(15)3)29-19-13(4)21(22,6)20(26)18(19)25/h8,11,15-16,18-20,25-26H,4,7,9-10H2,1-3,5-6H3/t15-,16+,18-,19-,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.491 g/mol  logS: -2.97739  SlogP: 1.9091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128252  Sterimol/B1: 2.21652  Sterimol/B2: 3.6918  Sterimol/B3: 4.8812
  Sterimol/B4: 9.43093  Sterimol/L: 15.7333 
 
 Surface and Volume Properties
  Accessible surface: 616.163  Positive charged surface: 412.679  Negative charged surface: 203.484  Volume: 389.125
  Hydrophobic surface: 388.894  Hydrophilic surface: 227.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.