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NCID-ZINC01694495

 MMsINC code: MMs02325680
Type: Neutral
Formula: C21H28O2
SMILES:   O=C1C=C2CCC3C4CCC(C(=O)C)C4(CCC3C2(C=C1)C)C
InChI:   InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,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)=112.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -6.43773  SlogP: 4.4995  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125856  Sterimol/B1: 2.58793  Sterimol/B2: 3.39862  Sterimol/B3: 3.82603
  Sterimol/B4: 6.32612  Sterimol/L: 15.2459 
 
 Surface and Volume Properties
  Accessible surface: 511.857  Positive charged surface: 332.908  Negative charged surface: 178.949  Volume: 322.875
  Hydrophobic surface: 405.667  Hydrophilic surface: 106.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.