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AURORAFEINCHEMIE-ZINC03881327

 MMsINC code: MMs00457533
Type: Neutral
Formula: C19H28O3
SMILES:   OC1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)CO)C
InChI:   InChI=1/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h2,13-16,20-21H,3-11H2,1H3/t13-,14-,15+,16-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.43 g/mol  logS: -2.04082  SlogP: 2.8516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180012  Sterimol/B1: 2.49566  Sterimol/B2: 2.51092  Sterimol/B3: 4.95715
  Sterimol/B4: 5.66117  Sterimol/L: 14.4759 
 
 Surface and Volume Properties
  Accessible surface: 498.471  Positive charged surface: 361.731  Negative charged surface: 136.74  Volume: 303.5
  Hydrophobic surface: 347.952  Hydrophilic surface: 150.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.