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ASINEX-ZINC04993146

 MMsINC code: MMs00425391
Type: Ionized
Formula: C21H18NO6-
SMILES:   O(C)c1cc(ccc1)C1N(CCC(=O)[O-])C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C21H19NO6/c1-28-15-9-5-8-14(12-15)18-17(19(25)13-6-3-2-4-7-13)20(26)21(27)22(18)11-10-16(23)24/h2-9,12,17-18H,10-11H2,1H3,(H,23,24)/p-1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.376 g/mol  logS: -3.94953  SlogP: 0.8822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281338  Sterimol/B1: 2.45693  Sterimol/B2: 3.25432  Sterimol/B3: 6.4625
  Sterimol/B4: 8.51727  Sterimol/L: 14.3842 
 
 Surface and Volume Properties
  Accessible surface: 600.392  Positive charged surface: 334.406  Negative charged surface: 265.986  Volume: 350.5
  Hydrophobic surface: 398.222  Hydrophilic surface: 202.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs00425386
ASINEX-ZINC04993146