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IFLAB-ZINC04482955

 MMsINC code: MMs02053637
Type: Ionized
Formula: C22H19NO5-2
SMILES:   O1c2c(cc(cc2)C)/C(=N\C(CCC(=O)[O-])C(=O)[O-])/C=C1c1ccc(cc1)
C
InChI:   InChI=1/C22H21NO5/c1-13-3-6-15(7-4-13)20-12-18(16-11-14(2)5-9-19(16)28-20)23-17(22(26)27)8-10-21(24)25/h3-7,9,11-12,17H,8,10H2,1-2H3,(H,24,25)(H,26,27)/p-2/b23-18+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.396 g/mol  logS: -6.18737  SlogP: 1.17464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794078  Sterimol/B1: 4.48026  Sterimol/B2: 5.06182  Sterimol/B3: 5.30092
  Sterimol/B4: 7.51473  Sterimol/L: 16.2673 
 
 Surface and Volume Properties
  Accessible surface: 652.474  Positive charged surface: 349.662  Negative charged surface: 302.812  Volume: 356.75
  Hydrophobic surface: 480.155  Hydrophilic surface: 172.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs02053636
IFLAB-ZINC04482955