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ASINEX-ZINC04906524

 MMsINC code: MMs00401576
Type: Tautomer
Formula: C22H21NO6
SMILES:   O(C)c1cc(ccc1)C1N(CCCC(O)=O)C(=O)C(O)=C1C(=O)c1ccccc1
InChI:   InChI=1/C22H21NO6/c1-29-16-10-5-9-15(13-16)19-18(20(26)14-7-3-2-4-8-14)21(27)22(28)23(19)12-6-11-17(24)25/h2-5,7-10,13,19,27H,6,11-12H2,1H3,(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -3.99251  SlogP: 3.2338  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.321714  Sterimol/B1: 2.16599  Sterimol/B2: 2.52641  Sterimol/B3: 7.28655
  Sterimol/B4: 10.3688  Sterimol/L: 15.2124 
 
 Surface and Volume Properties
  Accessible surface: 660.344  Positive charged surface: 403.136  Negative charged surface: 257.208  Volume: 367.125
  Hydrophobic surface: 444.507  Hydrophilic surface: 215.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00401575
ASINEX-ZINC04906524