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AURORAFEINCHEMIE-ZINC04028254

 MMsINC code: MMs00462658
Type: Neutral
Formula: C18H26O3
SMILES:   O(C(=O)C)C1CC2=CCC3C(CCC(C)C3=O)C2(CC1)C
InChI:   InChI=1/C18H26O3/c1-11-4-7-16-15(17(11)20)6-5-13-10-14(21-12(2)19)8-9-18(13,16)3/h5,11,14-16H,4,6-10H2,1-3H3/t11-,14+,15+,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.403 g/mol  logS: -2.68537  SlogP: 3.6698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141481  Sterimol/B1: 2.12906  Sterimol/B2: 3.83964  Sterimol/B3: 4.63509
  Sterimol/B4: 5.696  Sterimol/L: 15.3901 
 
 Surface and Volume Properties
  Accessible surface: 512.824  Positive charged surface: 358.312  Negative charged surface: 154.512  Volume: 293.25
  Hydrophobic surface: 410.27  Hydrophilic surface: 102.554
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.