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PUBCHEM-ZINC05976350

 MMsINC code: MMs03471824
Type: Neutral
Formula: C23H32O5
SMILES:   O(C(=O)C)C1CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(OC(=O)C)CC12C
InChI:   InChI=1/C23H32O5/c1-13(24)27-19-12-23(4)18(7-8-20(23)28-14(2)25)17-6-5-15-11-16(26)9-10-22(15,3)21(17)19/h11,17-21H,5-10,12H2,1-4H3/t17-,18+,19+,20+,21+,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -4.0421  SlogP: 3.9916  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1391  Sterimol/B1: 3.29989  Sterimol/B2: 4.80874  Sterimol/B3: 5.22086
  Sterimol/B4: 6.60792  Sterimol/L: 15.8335 
 
 Surface and Volume Properties
  Accessible surface: 607.734  Positive charged surface: 389.674  Negative charged surface: 218.059  Volume: 378.75
  Hydrophobic surface: 467.276  Hydrophilic surface: 140.458
 
 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.