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MDPI-ZINC03843542

 MMsINC code: MMs02176971
Type: Neutral
Formula: C21H34O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(CC1)C(=O)C)CC3)C
InChI:   InChI=1/C21H34O2/c1-13(22)14-8-10-20(2)15(12-14)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -5.57705  SlogP: 4.5952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216177  Sterimol/B1: 2.7208  Sterimol/B2: 3.30279  Sterimol/B3: 5.52639
  Sterimol/B4: 5.75531  Sterimol/L: 14.9698 
 
 Surface and Volume Properties
  Accessible surface: 519.64  Positive charged surface: 382.853  Negative charged surface: 136.787  Volume: 336.25
  Hydrophobic surface: 429.868  Hydrophilic surface: 89.772
 
 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.