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IBS-ZINC03985178

 MMsINC code: MMs01873366
Type: Ionized
Formula: C20H18N3O6-
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NC(C(=O)[O-])CO)C(=O)Nc2c1cccc2
InChI:   InChI=1/C20H19N3O6/c24-11-15(19(27)28)21-17(25)16(10-12-6-2-1-3-7-12)23-18(26)13-8-4-5-9-14(13)22-20(23)29/h1-9,15-16,24H,10-11H2,(H,21,25)(H,22,29)(H,27,28)/p-1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.379 g/mol  logS: -3.8876  SlogP: -0.48743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167635  Sterimol/B1: 2.14361  Sterimol/B2: 3.49976  Sterimol/B3: 5.0012
  Sterimol/B4: 9.42805  Sterimol/L: 15.9058 
 
 Surface and Volume Properties
  Accessible surface: 619.232  Positive charged surface: 327.435  Negative charged surface: 291.798  Volume: 354.875
  Hydrophobic surface: 413.941  Hydrophilic surface: 205.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01873365
IBS-ZINC03985178