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NCID-ZINC04721881

 MMsINC code: MMs02397297
Type: Neutral
Formula: C20H25FO3
SMILES:   FC12C(C3CC(C)C(=O)C3(CC1O)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C20H25FO3/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/h6-7,9,11,14-16,23H,4-5,8,10H2,1-3H3/t11-,14-,15-,16-,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.415 g/mol  logS: -2.94451  SlogP: 3.5922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142217  Sterimol/B1: 3.48443  Sterimol/B2: 3.88932  Sterimol/B3: 3.95774
  Sterimol/B4: 5.17366  Sterimol/L: 15.0516 
 
 Surface and Volume Properties
  Accessible surface: 500.509  Positive charged surface: 312.865  Negative charged surface: 187.644  Volume: 311.5
  Hydrophobic surface: 331.085  Hydrophilic surface: 169.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.