MMsINC Database Search


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MMsINC code: MMs00086773

Type: Tautomer
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)=86.4417 kcal/mol

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

Topological Properties
Globularity: 0.158629	Sterimol/B1: 2.9658	Sterimol/B2: 4.82729	Sterimol/B3: 5.19703
Sterimol/B4: 5.83433	Sterimol/L: 13.5932

Surface and Volume Properties
Accessible surface: 500.241	Positive charged surface: 277.054	Negative charged surface: 223.188	Volume: 283.625
Hydrophobic surface: 346.89	Hydrophilic surface: 153.351

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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Parent related molecule:

MMs00086772
ASINEX-ZINC00182794