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SIAL-ZINC04533980

 MMsINC code: MMs03919002
Type: Neutral
Formula: C23H30O6
SMILES:   OC1C2C(C3CCC(C(=O)COC(=O)C)C3(C1)C=O)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C23H30O6/c1-13(25)29-11-20(28)18-6-5-17-16-4-3-14-9-15(26)7-8-22(14,2)21(16)19(27)10-23(17,18)12-24/h9,12,16-19,21,27H,3-8,10-11H2,1-2H3/t16-,17-,18+,19-,21+,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.487 g/mol  logS: -3.2108  SlogP: 2.4165  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0838959  Sterimol/B1: 2.87841  Sterimol/B2: 2.96687  Sterimol/B3: 4.56858
  Sterimol/B4: 7.14497  Sterimol/L: 18.276 
 
 Surface and Volume Properties
  Accessible surface: 609.61  Positive charged surface: 403.656  Negative charged surface: 205.954  Volume: 376
  Hydrophobic surface: 434.254  Hydrophilic surface: 175.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.