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NCID-ZINC04975093

 MMsINC code: MMs02423167
Type: Neutral
Formula: C24H38O4
SMILES:   OC1C2C(C3CCC(C(OCCO)C)C3(C)C1C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C24H38O4/c1-14-22(27)21-18(6-5-16-13-17(26)9-10-23(16,21)3)20-8-7-19(24(14,20)4)15(2)28-12-11-25/h13-15,18-22,25,27H,5-12H2,1-4H3/t14-,15+,18-,19-,20+,21-,22-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.564 g/mol  logS: -4.49426  SlogP: 3.7487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186058  Sterimol/B1: 2.2842  Sterimol/B2: 2.36525  Sterimol/B3: 6.33157
  Sterimol/B4: 7.75108  Sterimol/L: 15.6216 
 
 Surface and Volume Properties
  Accessible surface: 596.461  Positive charged surface: 445.235  Negative charged surface: 151.226  Volume: 395.125
  Hydrophobic surface: 434.609  Hydrophilic surface: 161.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.