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ASINEX-ZINC00855790

MMsINC code: MMs00194898

Type: Neutral
Formula: C22H23NO4
SMILES:   O(C)c1cc(ccc1OC)C(NC(=O)CC)c1c2c(ccc1O)cccc2
InChI:   InChI=1/C22H23NO4/c1-4-20(25)23-22(15-10-12-18(26-2)19(13-15)27-3)21-16-8-6-5-7-14(16)9-11-17(21)24/h5-13,22,24H,4H2,1-3H3,(H,23,25)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -5.12473  SlogP: 4.2737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325772  Sterimol/B1: 2.53333  Sterimol/B2: 3.10774  Sterimol/B3: 7.01124
  Sterimol/B4: 10.5245  Sterimol/L: 14.3316 
 
 Surface and Volume Properties
  Accessible surface: 628.533  Positive charged surface: 434.403  Negative charged surface: 186.931  Volume: 359
  Hydrophobic surface: 536.335  Hydrophilic surface: 92.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.