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NCID-ZINC05226963

 MMsINC code: MMs02450402
Type: Neutral
Formula: C25H36O5
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(=O)COC(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H36O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5,18-22H,6-14H2,1-4H3/t18-,19+,20-,21+,22+,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.558 g/mol  logS: -6.1945  SlogP: 4.6293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0712783  Sterimol/B1: 2.21387  Sterimol/B2: 2.51363  Sterimol/B3: 4.73871
  Sterimol/B4: 8.16785  Sterimol/L: 19.3754 
 
 Surface and Volume Properties
  Accessible surface: 670.371  Positive charged surface: 454.939  Negative charged surface: 215.432  Volume: 413.75
  Hydrophobic surface: 523.659  Hydrophilic surface: 146.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.