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NCID-ZINC04706327

 MMsINC code: MMs02394954
Type: Neutral
Formula: C22H32O3
SMILES:   OC1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1=CC(=O)C(CC12C)C
InChI:   InChI=1/C22H32O3/c1-12-10-21(3)14(9-18(12)24)5-6-15-17-8-7-16(13(2)23)22(17,4)11-19(25)20(15)21/h9,12,15-17,19-20,25H,5-8,10-11H2,1-4H3/t12-,15+,16-,17+,19+,20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -4.24581  SlogP: 3.9403  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176338  Sterimol/B1: 2.67536  Sterimol/B2: 3.9832  Sterimol/B3: 4.24316
  Sterimol/B4: 7.24669  Sterimol/L: 13.5316 
 
 Surface and Volume Properties
  Accessible surface: 537.256  Positive charged surface: 372.831  Negative charged surface: 164.425  Volume: 348.125
  Hydrophobic surface: 417.539  Hydrophilic surface: 119.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.