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NCID-ZINC04721877

 MMsINC code: MMs02397293
Type: Neutral
Formula: C24H34O7
SMILES:   O(C)C12C(C3CCC(O)(C(=O)COC(=O)C)C3(CC1O)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C24H34O7/c1-14(25)31-13-20(28)23(29)10-8-17-18-6-5-15-11-16(26)7-9-21(15,2)24(18,30-4)19(27)12-22(17,23)3/h11,17-19,27,29H,5-10,12-13H2,1-4H3/t17-,18+,19-,21-,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=283.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.529 g/mol  logS: -2.99225  SlogP: 2.1214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191231  Sterimol/B1: 2.69797  Sterimol/B2: 4.19551  Sterimol/B3: 4.83905
  Sterimol/B4: 7.31753  Sterimol/L: 16.3047 
 
 Surface and Volume Properties
  Accessible surface: 627.476  Positive charged surface: 432.187  Negative charged surface: 195.29  Volume: 402.5
  Hydrophobic surface: 441.547  Hydrophilic surface: 185.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.