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MICROSOURCE-ZINC03978372

 MMsINC code: MMs02189028
Type: Neutral
Formula: C27H38O7
SMILES:   O1CC(=CC1=O)C1C2(CCC3C(CCC4CC(OC(=O)C)CCC34C)C2(O)CC1OC(=O)C
)C
InChI:   InChI=1/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-20(25)8-10-26(4)24(17-11-23(30)32-14-17)22(34-16(2)29)13-27(21,26)31/h11,18-22,24,31H,5-10,12-14H2,1-4H3/t18-,19+,20-,21+,22-,24-,25-,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.594 g/mol  logS: -5.29647  SlogP: 3.7167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128316  Sterimol/B1: 2.53504  Sterimol/B2: 3.25414  Sterimol/B3: 6.05254
  Sterimol/B4: 7.26558  Sterimol/L: 18.3572 
 
 Surface and Volume Properties
  Accessible surface: 695.559  Positive charged surface: 454.565  Negative charged surface: 240.994  Volume: 448.75
  Hydrophobic surface: 498.133  Hydrophilic surface: 197.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.