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PUBCHEM-ZINC06417159

 MMsINC code: MMs03718243
Type: Neutral
Formula: C19H28O3
SMILES:   OC1C2C(C3(C(C1)CC(=O)CC3)C)C(=O)CC1(C2CCC1)C
InChI:   InChI=1/C19H28O3/c1-18-6-3-4-13(18)16-14(21)9-11-8-12(20)5-7-19(11,2)17(16)15(22)10-18/h11,13-14,16-17,21H,3-10H2,1-2H3/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)=112.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.43 g/mol  logS: -3.40959  SlogP: 3.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327397  Sterimol/B1: 2.08445  Sterimol/B2: 3.92238  Sterimol/B3: 4.59866
  Sterimol/B4: 6.60761  Sterimol/L: 12.3996 
 
 Surface and Volume Properties
  Accessible surface: 477.392  Positive charged surface: 348.273  Negative charged surface: 129.118  Volume: 302.875
  Hydrophobic surface: 375.745  Hydrophilic surface: 101.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.