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PUBCHEM-ZINC05752180

 MMsINC code: MMs03371415
Type: Neutral
Formula: C19H28O2
SMILES:   OC1CCC2C3CC(C4=CC(=O)CCC4C3CCC12C)C
InChI:   InChI=1/C19H28O2/c1-11-9-16-14(13-4-3-12(20)10-15(11)13)7-8-19(2)17(16)5-6-18(19)21/h10-11,13-14,16-18,21H,3-9H2,1-2H3/t11-,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)=110.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -4.46407  SlogP: 3.7351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161917  Sterimol/B1: 2.45075  Sterimol/B2: 3.43369  Sterimol/B3: 3.85171
  Sterimol/B4: 7.33253  Sterimol/L: 13.4921 
 
 Surface and Volume Properties
  Accessible surface: 491.586  Positive charged surface: 363.254  Negative charged surface: 128.332  Volume: 295.875
  Hydrophobic surface: 369.344  Hydrophilic surface: 122.242
 
 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.