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PUBCHEM-ZINC04552445

 MMsINC code: MMs03133435
Type: Neutral
Formula: C22H26O3
SMILES:   OC1=C(CCC2CC3C(CC2)CCCC3)C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C22H26O3/c23-20-17-7-3-4-8-18(17)21(24)22(25)19(20)12-10-14-9-11-15-5-1-2-6-16(15)13-14/h3-4,7-8,14-16,25H,1-2,5-6,9-13H2/t14-,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.447 g/mol  logS: -7.80373  SlogP: 5.2644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0619549  Sterimol/B1: 2.49172  Sterimol/B2: 2.87555  Sterimol/B3: 4.61123
  Sterimol/B4: 6.68427  Sterimol/L: 18.6399 
 
 Surface and Volume Properties
  Accessible surface: 589.734  Positive charged surface: 404.752  Negative charged surface: 184.981  Volume: 338.625
  Hydrophobic surface: 492.128  Hydrophilic surface: 97.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03133436
PUBCHEM-ZINC04552445