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MICROSOURCE-ZINC03978162

 MMsINC code: MMs02188796
Type: Neutral
Formula: C25H32O4
SMILES:   O1C23C4C(CCC2(C)C(CC13)c1ccoc1)C1(C(CC4O)C(C)(C)C(=O)C=C1)C
InChI:   InChI=1/C25H32O4/c1-22(2)18-12-17(26)21-15(23(18,3)8-6-19(22)27)5-9-24(4)16(14-7-10-28-13-14)11-20-25(21,24)29-20/h6-8,10,13,15-18,20-21,26H,5,9,11-12H2,1-4H3/t15-,16-,17+,18+,20+,21+,23+,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.527 g/mol  logS: -4.91282  SlogP: 4.4892  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118679  Sterimol/B1: 2.86948  Sterimol/B2: 4.23618  Sterimol/B3: 5.30008
  Sterimol/B4: 5.56871  Sterimol/L: 16.5755 
 
 Surface and Volume Properties
  Accessible surface: 583.652  Positive charged surface: 356.85  Negative charged surface: 226.802  Volume: 388.875
  Hydrophobic surface: 429.788  Hydrophilic surface: 153.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.