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IBS-ZINC00002143

 MMsINC code: MMs01728270
Type: Neutral
Formula: C22H32O3
SMILES:   O(C(=O)CC)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -5.28391  SlogP: 4.8401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130171  Sterimol/B1: 3.08001  Sterimol/B2: 3.41857  Sterimol/B3: 4.95576
  Sterimol/B4: 6.06014  Sterimol/L: 16.8958 
 
 Surface and Volume Properties
  Accessible surface: 579.398  Positive charged surface: 400.237  Negative charged surface: 179.161  Volume: 352.625
  Hydrophobic surface: 458.156  Hydrophilic surface: 121.242
 
 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.