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AURORAFEINCHEMIE-ZINC04081326

 MMsINC code: MMs00466933
Type: Neutral
Formula: C20H36O2
SMILES:   OC1(CC\C(=C/CO)\C)C2(C(CCC1C)C(CCC2)(C)C)C
InChI:   InChI=1/C20H36O2/c1-15(10-14-21)9-13-20(22)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.506 g/mol  logS: -4.65588  SlogP: 4.6988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147103  Sterimol/B1: 2.4625  Sterimol/B2: 3.52685  Sterimol/B3: 4.20308
  Sterimol/B4: 8.16723  Sterimol/L: 15.0287 
 
 Surface and Volume Properties
  Accessible surface: 546.992  Positive charged surface: 395.43  Negative charged surface: 151.562  Volume: 340
  Hydrophobic surface: 392.099  Hydrophilic surface: 154.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.