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AURORAFEINCHEMIE-ZINC04082028

 MMsINC code: MMs00467148
Type: Neutral
Formula: C18H26O2
SMILES:   OC1CCC2C3C(C4=C(CC(=O)CC4)CC3)CCC12C
InChI:   InChI=1/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-17,20H,2-10H2,1H3/t14-,15-,16+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.404 g/mol  logS: -3.13073  SlogP: 3.6332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107839  Sterimol/B1: 1.969  Sterimol/B2: 3.59786  Sterimol/B3: 4.71867
  Sterimol/B4: 5.17313  Sterimol/L: 14.0039 
 
 Surface and Volume Properties
  Accessible surface: 484.663  Positive charged surface: 367.869  Negative charged surface: 116.794  Volume: 281.125
  Hydrophobic surface: 375.828  Hydrophilic surface: 108.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.