MMsINC Database Search


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MMsINC code: MMs00173817

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

OC1=C(C(=O)C)C(N(C1=O)c1ccc(cc1)C(OCC)=O)c1ncccc1

InChI:

InChI=1/C20H18N2O5/c1-3-27-20(26)13-7-9-14(10-8-13)22-17(15-6-4-5-11-21-15)16(12(2)23)18(24)19(22)25/h4-11,17,24H,3H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7083 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -3.52964	SlogP: 2.8428	Reactive groups: 1

Topological Properties
Globularity: 0.0622441	Sterimol/B1: 2.53411	Sterimol/B2: 4.94324	Sterimol/B3: 5.31488
Sterimol/B4: 6.00005	Sterimol/L: 17.9091

Surface and Volume Properties
Accessible surface: 613.263	Positive charged surface: 391.783	Negative charged surface: 221.48	Volume: 336.625
Hydrophobic surface: 452.926	Hydrophilic surface: 160.337

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00173818 ASINEX-ZINC00808062	MMs00173821 ASINEX-ZINC00808062	MMs00173820 ASINEX-ZINC00808062
MMs00173819 ASINEX-ZINC00808062