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PUBCHEM-ZINC01321582

 MMsINC code: MMs02796570
Type: Neutral
Formula: C24H32O4
SMILES:   O(C(=O)CC)C1CCC2C3C(CCC12C)c1c(cc(OC(=O)CC)cc1)CC3
InChI:   InChI=1/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19+,20+,21+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.516 g/mol  logS: -5.95547  SlogP: 5.17987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131637  Sterimol/B1: 3.95598  Sterimol/B2: 4.08681  Sterimol/B3: 5.62096
  Sterimol/B4: 6.15529  Sterimol/L: 16.7461 
 
 Surface and Volume Properties
  Accessible surface: 664.237  Positive charged surface: 465.63  Negative charged surface: 198.607  Volume: 388.375
  Hydrophobic surface: 543.616  Hydrophilic surface: 120.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.