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IFLAB-ZINC02704609

 MMsINC code: MMs01996679
Type: Tautomer
Formula: C22H22ClNO5
SMILES:   Clc1cc(ccc1)C1N(CCCO)C(=O)C(=O)C1C(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C22H22ClNO5/c1-2-29-17-9-7-14(8-10-17)20(26)18-19(15-5-3-6-16(23)13-15)24(11-4-12-25)22(28)21(18)27/h3,5-10,13,18-19,25H,2,4,11-12H2,1H3/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.873 g/mol  logS: -4.87205  SlogP: 3.1681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113862  Sterimol/B1: 2.74154  Sterimol/B2: 4.62544  Sterimol/B3: 5.36998
  Sterimol/B4: 6.80089  Sterimol/L: 17.3622 
 
 Surface and Volume Properties
  Accessible surface: 633.981  Positive charged surface: 381.054  Negative charged surface: 252.927  Volume: 375.875
  Hydrophobic surface: 447.942  Hydrophilic surface: 186.039
 
 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:


MMs01996677
IFLAB-ZINC02704609