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IBS-ZINC04090361

 MMsINC code: MMs01880443
Type: Ionized
Formula: C22H20N3O5-
SMILES:   O=C1N(CCC(=O)NC(C(=O)[O-])c2ccccc2)C(=O)N2C1Cc1c(C2)cccc1
InChI:   InChI=1/C22H21N3O5/c26-18(23-19(21(28)29)14-6-2-1-3-7-14)10-11-24-20(27)17-12-15-8-4-5-9-16(15)13-25(17)22(24)30/h1-9,17,19H,10-13H2,(H,23,26)(H,28,29)/p-1/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.418 g/mol  logS: -3.95895  SlogP: 0.73487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830965  Sterimol/B1: 2.56393  Sterimol/B2: 3.202  Sterimol/B3: 5.60835
  Sterimol/B4: 6.70666  Sterimol/L: 18.5511 
 
 Surface and Volume Properties
  Accessible surface: 669.145  Positive charged surface: 373.997  Negative charged surface: 295.148  Volume: 373.375
  Hydrophobic surface: 479.034  Hydrophilic surface: 190.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01880442
IBS-ZINC04090361