MMsINC Database Search


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MMsINC code: MMs01503496

Type: Neutral
Formula: C₂₀H₁₆N₂O₅

SMILES:

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

InChI:

InChI=1/C20H16N2O5/c1-12(10-21)27-20(25)16-9-13(7-8-17(16)26-2)11-22-18(23)14-5-3-4-6-15(14)19(22)24/h3-9,12H,11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.493 kcal/mol

Physical Properties
Molecular Weight: 364.357 g/mol	logS: -4.83932	SlogP: 2.82668	Reactive groups: 0

Topological Properties
Globularity: 0.135528	Sterimol/B1: 2.38895	Sterimol/B2: 2.9628	Sterimol/B3: 5.55551
Sterimol/B4: 9.06396	Sterimol/L: 14.7507

Surface and Volume Properties
Accessible surface: 627.028	Positive charged surface: 380.406	Negative charged surface: 246.622	Volume: 330.875
Hydrophobic surface: 420.396	Hydrophilic surface: 206.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.