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AURORAFEINCHEMIE-ZINC04090164

 MMsINC code: MMs00468512
Type: Ionized
Formula: C21H18N3O5-
SMILES:   O=C1N(c2ccc(cc2)C(=O)NC(C(=O)[O-])C)C(=O)N2C1Cc1c(C2)cccc1
InChI:   InChI=1/C21H19N3O5/c1-12(20(27)28)22-18(25)13-6-8-16(9-7-13)24-19(26)17-10-14-4-2-3-5-15(14)11-23(17)21(24)29/h2-9,12,17H,10-11H2,1H3,(H,22,25)(H,27,28)/p-1/t12-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.391 g/mol  logS: -4.43376  SlogP: 0.71467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024158  Sterimol/B1: 2.13671  Sterimol/B2: 4.18211  Sterimol/B3: 4.39151
  Sterimol/B4: 4.72917  Sterimol/L: 20.7076 
 
 Surface and Volume Properties
  Accessible surface: 643.063  Positive charged surface: 350.746  Negative charged surface: 292.318  Volume: 354.625
  Hydrophobic surface: 432.044  Hydrophilic surface: 211.019
 
 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:


MMs00468511
AURORAFEINCHEMIE-ZINC04090164