MMsINC Database Search


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MMsINC code: MMs02186567

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

Oc1cc(O)ccc1\C=N\C(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H15NO4/c18-13-7-6-12(15(19)9-13)10-17-14(16(20)21)8-11-4-2-1-3-5-11/h1-7,9-10,14,18-19H,8H2,(H,20,21)/p-1/b17-10+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.307 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -2.84752	SlogP: 0.87787	Reactive groups: 0

Topological Properties
Globularity: 0.136677	Sterimol/B1: 2.44827	Sterimol/B2: 2.96065	Sterimol/B3: 4.19361
Sterimol/B4: 8.38784	Sterimol/L: 13.8035

Surface and Volume Properties
Accessible surface: 502.969	Positive charged surface: 270.921	Negative charged surface: 232.048	Volume: 264.875
Hydrophobic surface: 348.016	Hydrophilic surface: 154.953

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02186566
MDPI-ZINC04273427