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MICROSOURCE-ZINC03978053

 MMsINC code: MMs02188668
Type: Neutral
Formula: C23H32O4
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)COC(=O)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.505 g/mol  logS: -6.42377  SlogP: 4.2667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130832  Sterimol/B1: 3.53169  Sterimol/B2: 3.9171  Sterimol/B3: 4.35574
  Sterimol/B4: 6.59809  Sterimol/L: 16.2777 
 
 Surface and Volume Properties
  Accessible surface: 598.717  Positive charged surface: 386.105  Negative charged surface: 212.613  Volume: 371.25
  Hydrophobic surface: 449.836  Hydrophilic surface: 148.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.