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PUBCHEM-ZINC06200145

 MMsINC code: MMs03607567
Type: Neutral
Formula: C19H28O2
SMILES:   OC1C23C(C2)CCC3(C2C(C3CCC(=O)C3(CC2)C)C1)C
InChI:   InChI=1/C19H28O2/c1-17-7-6-14-12(13(17)3-4-15(17)20)9-16(21)19-10-11(19)5-8-18(14,19)2/h11-14,16,21H,3-10H2,1-2H3/t11-,12-,13+,14+,16+,17+,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -3.81767  SlogP: 3.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266363  Sterimol/B1: 2.34176  Sterimol/B2: 4.10598  Sterimol/B3: 5.01495
  Sterimol/B4: 5.69185  Sterimol/L: 12.2894 
 
 Surface and Volume Properties
  Accessible surface: 479.281  Positive charged surface: 335.677  Negative charged surface: 143.604  Volume: 297.75
  Hydrophobic surface: 354.177  Hydrophilic surface: 125.104
 
 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.