MMsINC Database Search


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MMsINC code: MMs00199163

Type: Neutral
Formula: C₂₂H₁₆N₂O₄

SMILES:

o1c2c(nc1-c1cc(\N=C\c3ccc(cc3)C(OC)=O)ccc1O)cccc2

InChI:

InChI=1/C22H16N2O4/c1-27-22(26)15-8-6-14(7-9-15)13-23-16-10-11-19(25)17(12-16)21-24-18-4-2-3-5-20(18)28-21/h2-13,25H,1H3/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3999 kcal/mol

Physical Properties
Molecular Weight: 372.38 g/mol	logS: -6.64507	SlogP: 4.7376	Reactive groups: 0

Topological Properties
Globularity: 0.0133432	Sterimol/B1: 2.29453	Sterimol/B2: 3.17994	Sterimol/B3: 3.50649
Sterimol/B4: 8.1623	Sterimol/L: 21.3742

Surface and Volume Properties
Accessible surface: 671.363	Positive charged surface: 422.494	Negative charged surface: 248.869	Volume: 345.625
Hydrophobic surface: 537.34	Hydrophilic surface: 134.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.