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PUBCHEM-ZINC04532091

 MMsINC code: MMs03130120
Type: Neutral
Formula: C23H32O5
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)COC(=O)C
InChI:   InChI=1/C23H32O5/c1-14(24)27-13-23-11-8-17(26)12-16(23)4-5-18-19-6-7-21(28-15(2)25)22(19,3)10-9-20(18)23/h12,18-21H,4-11,13H2,1-3H3/t18-,19+,20-,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -4.23011  SlogP: 3.9932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189174  Sterimol/B1: 2.49245  Sterimol/B2: 3.67231  Sterimol/B3: 5.38317
  Sterimol/B4: 7.45261  Sterimol/L: 15.8167 
 
 Surface and Volume Properties
  Accessible surface: 629.535  Positive charged surface: 410.2  Negative charged surface: 219.335  Volume: 379.25
  Hydrophobic surface: 493.948  Hydrophilic surface: 135.587
 
 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.