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NCID-ZINC04720877

 MMsINC code: MMs02396763
Type: Neutral
Formula: C19H28F2O2
SMILES:   FC1(F)CC2(C(CC1=O)CCC1C3CCC(O)C3(CCC12)C)C
InChI:   InChI=1/C19H28F2O2/c1-17-8-7-14-12(13(17)5-6-15(17)22)4-3-11-9-16(23)19(20,21)10-18(11,14)2/h11-15,22H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.427 g/mol  logS: -5.05458  SlogP: 4.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13182  Sterimol/B1: 1.98663  Sterimol/B2: 3.44702  Sterimol/B3: 4.78434
  Sterimol/B4: 5.42408  Sterimol/L: 14.4526 
 
 Surface and Volume Properties
  Accessible surface: 493.923  Positive charged surface: 326.349  Negative charged surface: 167.575  Volume: 306.625
  Hydrophobic surface: 327.702  Hydrophilic surface: 166.221
 
 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.