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NCID-ZINC04748138

 MMsINC code: MMs02400175
Type: Neutral
Formula: C19H27FO2
SMILES:   FC1C2=CC(=O)CCC2(C2C(C3CCC(O)C3(CC2)C)C1)C
InChI:   InChI=1/C19H27FO2/c1-18-7-5-11(21)9-15(18)16(20)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.421 g/mol  logS: -3.65204  SlogP: 4.2471  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164642  Sterimol/B1: 2.49956  Sterimol/B2: 3.55859  Sterimol/B3: 4.91011
  Sterimol/B4: 5.37639  Sterimol/L: 14.3642 
 
 Surface and Volume Properties
  Accessible surface: 486.969  Positive charged surface: 332.485  Negative charged surface: 154.485  Volume: 298.75
  Hydrophobic surface: 347.293  Hydrophilic surface: 139.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.