MMsINC Database Search


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MMsINC code: MMs00086767

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

Oc1ccc(N2C(C(C(=O)C)C(=O)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C18H15NO4/c1-11(20)15-16(12-5-3-2-4-6-12)19(18(23)17(15)22)13-7-9-14(21)10-8-13/h2-10,15-16,21H,1H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4345 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -3.46231	SlogP: 2.3499	Reactive groups: 0

Topological Properties
Globularity: 0.19227	Sterimol/B1: 2.95252	Sterimol/B2: 3.24223	Sterimol/B3: 4.94926
Sterimol/B4: 7.67694	Sterimol/L: 13.8964

Surface and Volume Properties
Accessible surface: 516.985	Positive charged surface: 272.366	Negative charged surface: 244.619	Volume: 287.375
Hydrophobic surface: 364.334	Hydrophilic surface: 152.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs00086768 ASINEX-ZINC00182788	MMs00086770 ASINEX-ZINC00182788	MMs00086771 ASINEX-ZINC00182788
MMs00086769 ASINEX-ZINC00182788