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ASINEX-ZINC04820199

 MMsINC code: MMs00374860
Type: Neutral
Formula: C22H23NO6
SMILES:   O(CC)c1ccc(cc1)C(=O)C1C(N(CCOC)C(=O)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C22H23NO6/c1-3-29-17-10-6-15(7-11-17)20(25)18-19(14-4-8-16(24)9-5-14)23(12-13-28-2)22(27)21(18)26/h4-11,18-19,24H,3,12-13H2,1-2H3/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -3.91922  SlogP: 2.4843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105693  Sterimol/B1: 4.33094  Sterimol/B2: 5.00524  Sterimol/B3: 5.66003
  Sterimol/B4: 7.04621  Sterimol/L: 17.3124 
 
 Surface and Volume Properties
  Accessible surface: 679.924  Positive charged surface: 441.073  Negative charged surface: 238.852  Volume: 373.625
  Hydrophobic surface: 503.856  Hydrophilic surface: 176.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00374861
ASINEX-ZINC04820199


MMs00374862
ASINEX-ZINC04820199


MMs00374863
ASINEX-ZINC04820199