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NCID-ZINC06041793

 MMsINC code: MMs02519964
Type: Neutral
Formula: C24H34O8
SMILES:   O(C(=O)C)C1C2(O)CCC3C4CCC(OC(=O)C)C4(CCC3C2(O)C=CC1OC(=O)C)C
InChI:   InChI=1/C24H34O8/c1-13(25)30-19-9-12-23(28)18-8-10-22(4)17(5-6-20(22)31-14(2)26)16(18)7-11-24(23,29)21(19)32-15(3)27/h9,12,16-21,28-29H,5-8,10-11H2,1-4H3/t16-,17+,18+,19+,20+,21+,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.528 g/mol  logS: -3.25094  SlogP: 2.0498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754429  Sterimol/B1: 3.67681  Sterimol/B2: 4.24308  Sterimol/B3: 4.31065
  Sterimol/B4: 5.96352  Sterimol/L: 19.5866 
 
 Surface and Volume Properties
  Accessible surface: 683.416  Positive charged surface: 464.66  Negative charged surface: 218.756  Volume: 418.5
  Hydrophobic surface: 510.322  Hydrophilic surface: 173.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.