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MAYBRIDGE-ZINC04369544

 MMsINC code: MMs02171931
Type: Neutral
Formula: C19H28O2
SMILES:   OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)C
InChI:   InChI=1/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16+,17+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -4.27606  SlogP: 3.8792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149761  Sterimol/B1: 2.32697  Sterimol/B2: 3.91196  Sterimol/B3: 4.63671
  Sterimol/B4: 5.12849  Sterimol/L: 13.5626 
 
 Surface and Volume Properties
  Accessible surface: 484.36  Positive charged surface: 347.822  Negative charged surface: 136.538  Volume: 298
  Hydrophobic surface: 373.5  Hydrophilic surface: 110.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.