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NCID-ZINC05031590

 MMsINC code: MMs02430965
Type: Neutral
Formula: C22H36O3
SMILES:   OC1CC2CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1C(O)(C)C)C
InChI:   InChI=1/C22H36O3/c1-20(2,25)18-8-7-16-15-6-5-13-11-14(23)9-10-21(13,3)19(15)17(24)12-22(16,18)4/h13-16,18-19,23,25H,5-12H2,1-4H3/t13-,14+,15-,16+,18+,19+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.527 g/mol  logS: -4.5596  SlogP: 3.9561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163186  Sterimol/B1: 2.71408  Sterimol/B2: 3.0406  Sterimol/B3: 5.60895
  Sterimol/B4: 5.6686  Sterimol/L: 15.3417 
 
 Surface and Volume Properties
  Accessible surface: 543.157  Positive charged surface: 390.903  Negative charged surface: 152.254  Volume: 354.5
  Hydrophobic surface: 378.02  Hydrophilic surface: 165.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.