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ASINEX-ZINC02480432

 MMsINC code: MMs00272765
Type: Tautomer
Formula: C23H23NO6
SMILES:   O(CC)c1ccc(cc1)C1N(CCC(O)=O)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C23H23NO6/c1-3-30-17-10-8-15(9-11-17)20-19(21(27)16-6-4-14(2)5-7-16)22(28)23(29)24(20)13-12-18(25)26/h4-11,19-20H,3,12-13H2,1-2H3,(H,25,26)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -4.49021  SlogP: 2.91542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160539  Sterimol/B1: 2.08405  Sterimol/B2: 4.02644  Sterimol/B3: 4.23512
  Sterimol/B4: 11.413  Sterimol/L: 15.7002 
 
 Surface and Volume Properties
  Accessible surface: 649.132  Positive charged surface: 405.532  Negative charged surface: 243.6  Volume: 378.875
  Hydrophobic surface: 420.574  Hydrophilic surface: 228.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs00272763
ASINEX-ZINC02480432