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PUBCHEM-ZINC05166176

 MMsINC code: MMs03218756
Type: Neutral
Formula: C22H30O7
SMILES:   O1C2CCC(C)(C)C(CO)C2(C2C3(CC(CC2O)C(=C)C3=O)C1=O)COC(=O)C
InChI:   InChI=1/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h13-17,23,25H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.475 g/mol  logS: -2.97205  SlogP: 1.4022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.344753  Sterimol/B1: 2.53174  Sterimol/B2: 4.57961  Sterimol/B3: 4.96981
  Sterimol/B4: 8.98167  Sterimol/L: 13.548 
 
 Surface and Volume Properties
  Accessible surface: 570.187  Positive charged surface: 369.128  Negative charged surface: 201.059  Volume: 370.25
  Hydrophobic surface: 350.943  Hydrophilic surface: 219.244
 
 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.