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NCID-ZINC05781291

 MMsINC code: MMs02497405
Type: Neutral
Formula: C25H38O5
SMILES:   O1C(CC(O)CC1=O)CCC1C2C(=CC(CC2OC(=O)C(CC)(C)C)C)C=CC1C
InChI:   InChI=1/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18-,19-,20-,21+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.574 g/mol  logS: -4.42952  SlogP: 4.5856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172238  Sterimol/B1: 2.47846  Sterimol/B2: 4.31481  Sterimol/B3: 5.10421
  Sterimol/B4: 11.1858  Sterimol/L: 15.4254 
 
 Surface and Volume Properties
  Accessible surface: 704.741  Positive charged surface: 482.298  Negative charged surface: 222.443  Volume: 425.125
  Hydrophobic surface: 483.417  Hydrophilic surface: 221.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.