MMsINC Database Search


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MMsINC code: MMs02984624

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

Oc1ccccc1\C=N\C(C(O)c1ccccc1)C(O)=O

InChI:

InChI=1/C16H15NO4/c18-13-9-5-4-8-12(13)10-17-14(16(20)21)15(19)11-6-2-1-3-7-11/h1-10,14-15,18-19H,(H,20,21)/b17-10+/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.603 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -2.68501	SlogP: 2.0934	Reactive groups: 0

Topological Properties
Globularity: 0.0632474	Sterimol/B1: 3.22781	Sterimol/B2: 3.49528	Sterimol/B3: 3.58052
Sterimol/B4: 4.69526	Sterimol/L: 16.36

Surface and Volume Properties
Accessible surface: 514.889	Positive charged surface: 300.32	Negative charged surface: 214.568	Volume: 268.125
Hydrophobic surface: 371.324	Hydrophilic surface: 143.565

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs02984625
PUBCHEM-ZINC03040456