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AURORAFEINCHEMIE-ZINC04024377

 MMsINC code: MMs00461062
Type: Neutral
Formula: C20H26O
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(=CC(C=C1)=C)CC3)C
InChI:   InChI=1/C20H26O/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21)20(16,3)11-9-17(15)19/h8,10,12,15-17H,1,4-7,9,11H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.427 g/mol  logS: -5.26831  SlogP: 4.8505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131047  Sterimol/B1: 2.32877  Sterimol/B2: 3.7884  Sterimol/B3: 4.8543
  Sterimol/B4: 4.87169  Sterimol/L: 14.2322 
 
 Surface and Volume Properties
  Accessible surface: 489.658  Positive charged surface: 322.484  Negative charged surface: 164.609  Volume: 300.125
  Hydrophobic surface: 378.934  Hydrophilic surface: 110.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.