MMsINC Database Search


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MMsINC code: MMs01492715

Type: Neutral
Formula: C₁₉H₁₄N₂O₅

SMILES:

O(C)c1ccc(cc1C(OCC#N)=O)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C19H14N2O5/c1-25-16-7-6-12(10-15(16)19(24)26-9-8-20)11-21-17(22)13-4-2-3-5-14(13)18(21)23/h2-7,10H,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7104 kcal/mol

Physical Properties
Molecular Weight: 350.33 g/mol	logS: -4.51211	SlogP: 2.43818	Reactive groups: 0

Topological Properties
Globularity: 0.121453	Sterimol/B1: 2.07549	Sterimol/B2: 2.13203	Sterimol/B3: 5.65645
Sterimol/B4: 10.6422	Sterimol/L: 14.4619

Surface and Volume Properties
Accessible surface: 609.028	Positive charged surface: 377.543	Negative charged surface: 231.485	Volume: 317.5
Hydrophobic surface: 397.751	Hydrophilic surface: 211.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.