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MDPI-ZINC03843885

MMsINC code: MMs02177187

Type: Neutral
Formula: C19H30O2
SMILES:   OC12C3C(CCC1(CCC2)C)C1(C(CC(=O)CC1)CC3)C
InChI:   InChI=1/C19H30O2/c1-17-8-3-9-19(17,21)16-5-4-13-12-14(20)6-11-18(13,2)15(16)7-10-17/h13,15-16,21H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.447 g/mol  logS: -3.7317  SlogP: 4.1032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214114  Sterimol/B1: 2.80093  Sterimol/B2: 2.85325  Sterimol/B3: 5.17828
  Sterimol/B4: 5.59109  Sterimol/L: 13.1927 
 
 Surface and Volume Properties
  Accessible surface: 476.434  Positive charged surface: 339.442  Negative charged surface: 136.992  Volume: 299
  Hydrophobic surface: 378.976  Hydrophilic surface: 97.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.