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IBS-ZINC02153586

 MMsINC code: MMs01796378
Type: Ionized
Formula: C20H22NO5-
SMILES:   O(CC(C)C)c1ccc(cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
InChI:   InChI=1/C20H23NO5/c1-13(2)12-26-17-9-5-15(6-10-17)19(23)21-18(20(24)25)11-14-3-7-16(22)8-4-14/h3-10,13,18,22H,11-12H2,1-2H3,(H,21,23)(H,24,25)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.398 g/mol  logS: -4.03585  SlogP: 1.51797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729385  Sterimol/B1: 3.94528  Sterimol/B2: 4.20428  Sterimol/B3: 4.54025
  Sterimol/B4: 7.47331  Sterimol/L: 17.2037 
 
 Surface and Volume Properties
  Accessible surface: 640.12  Positive charged surface: 381.809  Negative charged surface: 258.311  Volume: 347.75
  Hydrophobic surface: 441.446  Hydrophilic surface: 198.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs01796377
IBS-ZINC02153586