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ENAMINE-ZINC03334053

MMsINC code: MMs01378608

Type: Neutral
Formula: C22H20O3
SMILES:   O(C(=O)c1c2c(ccc1)cccc2)CC(=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C22H20O3/c1-14-11-15(2)21(16(3)12-14)20(23)13-25-22(24)19-10-6-8-17-7-4-5-9-18(17)19/h4-12H,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.399 g/mol  logS: -7.1655  SlogP: 4.80476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762876  Sterimol/B1: 3.79257  Sterimol/B2: 4.0275  Sterimol/B3: 4.91252
  Sterimol/B4: 5.55191  Sterimol/L: 18.5274 
 
 Surface and Volume Properties
  Accessible surface: 613.553  Positive charged surface: 338.308  Negative charged surface: 264.227  Volume: 334.625
  Hydrophobic surface: 559.433  Hydrophilic surface: 54.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.