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PUBCHEM-ZINC06382361

 MMsINC code: MMs03697236
Type: Tautomer
Formula: C22H23NO5
SMILES:   Oc1cc(ccc1)C1N(CCOC)C(=O)C(=O)C1C(=O)c1cc(ccc1C)C
InChI:   InChI=1/C22H23NO5/c1-13-7-8-14(2)17(11-13)20(25)18-19(15-5-4-6-16(24)12-15)23(9-10-28-3)22(27)21(18)26/h4-8,11-12,18-19,24H,9-10H2,1-3H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.48947  SlogP: 2.70244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215884  Sterimol/B1: 2.73037  Sterimol/B2: 6.16894  Sterimol/B3: 6.55457
  Sterimol/B4: 7.01524  Sterimol/L: 14.583 
 
 Surface and Volume Properties
  Accessible surface: 646.509  Positive charged surface: 419.426  Negative charged surface: 227.082  Volume: 366.625
  Hydrophobic surface: 516.961  Hydrophilic surface: 129.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03697235
PUBCHEM-ZINC06382361