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CHEMDIV-ZINC06819787

 MMsINC code: MMs01043268
Type: Neutral
Formula: C22H21NO4
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2=C(NC(=O)CC2c2ccc(O)cc2)C1
InChI:   InChI=1/C22H21NO4/c1-27-17-8-4-13(5-9-17)15-10-19-22(20(25)11-15)18(12-21(26)23-19)14-2-6-16(24)7-3-14/h2-9,15,18,24H,10-12H2,1H3,(H,23,26)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.413 g/mol  logS: -3.71515  SlogP: 3.4051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0926434  Sterimol/B1: 4.1601  Sterimol/B2: 4.64088  Sterimol/B3: 5.04743
  Sterimol/B4: 5.20227  Sterimol/L: 17.6932 
 
 Surface and Volume Properties
  Accessible surface: 609.427  Positive charged surface: 384.923  Negative charged surface: 224.504  Volume: 341.125
  Hydrophobic surface: 454.082  Hydrophilic surface: 155.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.