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PUBCHEM-ZINC06067644

 MMsINC code: MMs03520594
Type: Neutral
Formula: C19H29FO2
SMILES:   FC1CC2C3C(CCC2(C)C1=O)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C19H29FO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-16,21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.437 g/mol  logS: -4.98838  SlogP: 4.327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127594  Sterimol/B1: 1.969  Sterimol/B2: 3.97885  Sterimol/B3: 4.83164
  Sterimol/B4: 5.07338  Sterimol/L: 14.3841 
 
 Surface and Volume Properties
  Accessible surface: 495.984  Positive charged surface: 336.901  Negative charged surface: 159.082  Volume: 305.125
  Hydrophobic surface: 340.536  Hydrophilic surface: 155.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.