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AURORAFEINCHEMIE-ZINC04025801

 MMsINC code: MMs00461416
Type: Neutral
Formula: C22H34O2
SMILES:   O1CCC12CCC1C3C(CCC12C)C1(C(CC(OC)CC1)=CC3)C
InChI:   InChI=1/C22H34O2/c1-20-9-6-16(23-3)14-15(20)4-5-17-18(20)7-10-21(2)19(17)8-11-22(21)12-13-24-22/h4,16-19H,5-14H2,1-3H3/t16-,17-,18-,19+,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -4.6577  SlogP: 5.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133542  Sterimol/B1: 2.93395  Sterimol/B2: 3.17767  Sterimol/B3: 4.93191
  Sterimol/B4: 5.645  Sterimol/L: 16.4161 
 
 Surface and Volume Properties
  Accessible surface: 542.584  Positive charged surface: 376.658  Negative charged surface: 101.288  Volume: 347.875
  Hydrophobic surface: 470.12  Hydrophilic surface: 72.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.