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NCID-ZINC04803402

 MMsINC code: MMs02407988
Type: Neutral
Formula: C21H27FO3
SMILES:   FC12C(C3CC=C(C(=O)C)C3(CC1O)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C21H27FO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h6,10,16-18,25H,4-5,7-9,11H2,1-3H3/t16-,17-,18-,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.442 g/mol  logS: -3.26851  SlogP: 4.1264  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13154  Sterimol/B1: 2.15452  Sterimol/B2: 2.94147  Sterimol/B3: 4.08976
  Sterimol/B4: 6.68767  Sterimol/L: 15.0479 
 
 Surface and Volume Properties
  Accessible surface: 518.786  Positive charged surface: 322.487  Negative charged surface: 196.299  Volume: 329.25
  Hydrophobic surface: 354.187  Hydrophilic surface: 164.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.