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NCID-ZINC04777712

 MMsINC code: MMs02404921
Type: Neutral
Formula: C21H29FO2
SMILES:   FC1C2=CC(=O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2)C)C1)C
InChI:   InChI=1/C21H29FO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19H,4-9,11H2,1-3H3/t14-,15-,16-,17-,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.459 g/mol  logS: -5.20357  SlogP: 5.0914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160127  Sterimol/B1: 1.99587  Sterimol/B2: 2.84257  Sterimol/B3: 5.02967
  Sterimol/B4: 6.72054  Sterimol/L: 14.5661 
 
 Surface and Volume Properties
  Accessible surface: 516.998  Positive charged surface: 321.991  Negative charged surface: 195.006  Volume: 329.25
  Hydrophobic surface: 387.527  Hydrophilic surface: 129.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.