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NCID-ZINC04722548

 MMsINC code: MMs02397662
Type: Neutral
Formula: C20H27FO3
SMILES:   FC12C(C3CC(C)C(O)C3(CC1O)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C20H27FO3/c1-11-8-15-14-5-4-12-9-13(22)6-7-19(12,3)20(14,21)16(23)10-18(15,2)17(11)24/h6-7,9,11,14-17,23-24H,4-5,8,10H2,1-3H3/t11-,14-,15-,16-,17-,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.431 g/mol  logS: -3.05032  SlogP: 3.384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134726  Sterimol/B1: 3.45055  Sterimol/B2: 3.67127  Sterimol/B3: 3.87205
  Sterimol/B4: 5.34357  Sterimol/L: 15.0664 
 
 Surface and Volume Properties
  Accessible surface: 503.221  Positive charged surface: 339.388  Negative charged surface: 163.833  Volume: 316.625
  Hydrophobic surface: 339.05  Hydrophilic surface: 164.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.