MMsINC Database Search


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MMsINC code: MMs00173818

Type: Tautomer
Formula: C₂₀H₁₈N₂O₅

SMILES:

O=C1C(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/h4-11,16-17H,3H2,1-2H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.666 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -3.42798	SlogP: 2.216	Reactive groups: 0

Topological Properties
Globularity: 0.0900018	Sterimol/B1: 2.77018	Sterimol/B2: 5.132	Sterimol/B3: 5.3033
Sterimol/B4: 5.64255	Sterimol/L: 17.3553

Surface and Volume Properties
Accessible surface: 615.012	Positive charged surface: 364.451	Negative charged surface: 250.56	Volume: 334.125
Hydrophobic surface: 439.024	Hydrophilic surface: 175.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs00173817
ASINEX-ZINC00808062