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AURORAFEINCHEMIE-ZINC04081413

 MMsINC code: MMs00466960
Type: Neutral
Formula: C22H32O4
SMILES:   OC1(C(=O)CO)C2(C(CC1C)C1C(=CC2)C2(C(CC(=O)CC2)CC1)C)C
InChI:   InChI=1/C22H32O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h7,13-14,16,18,23,26H,4-6,8-12H2,1-3H3/t13-,14+,16-,18+,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.494 g/mol  logS: -3.52805  SlogP: 3.0568  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114298  Sterimol/B1: 2.51002  Sterimol/B2: 2.67881  Sterimol/B3: 4.49327
  Sterimol/B4: 7.42921  Sterimol/L: 15.0811 
 
 Surface and Volume Properties
  Accessible surface: 553.684  Positive charged surface: 378.887  Negative charged surface: 174.798  Volume: 354.25
  Hydrophobic surface: 363.784  Hydrophilic surface: 189.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.