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ASINEX-ZINC04170584

 MMsINC code: MMs00314646
Type: Ionized
Formula: C22H20NO6-
SMILES:   O(C)c1ccc(cc1)C1N(CCC(=O)[O-])C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H21NO6/c1-13-3-5-15(6-4-13)20(26)18-19(14-7-9-16(29-2)10-8-14)23(12-11-17(24)25)22(28)21(18)27/h3-10,18-19H,11-12H2,1-2H3,(H,24,25)/p-1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.403 g/mol  logS: -4.42345  SlogP: 1.19062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262289  Sterimol/B1: 3.31027  Sterimol/B2: 3.32011  Sterimol/B3: 6.92758
  Sterimol/B4: 9.64486  Sterimol/L: 14.934 
 
 Surface and Volume Properties
  Accessible surface: 636.18  Positive charged surface: 369.029  Negative charged surface: 267.152  Volume: 369.125
  Hydrophobic surface: 427.651  Hydrophilic surface: 208.529
 
 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:


MMs00314638
ASINEX-ZINC04170584