MMsINC Database Search


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MMsINC code: MMs02708448

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(CC)c1cccc(\C=N\c2ccc(cc2)C(=O)[O-])c1O

InChI:

InChI=1/C16H15NO4/c1-2-21-14-5-3-4-12(15(14)18)10-17-13-8-6-11(7-9-13)16(19)20/h3-10,18H,2H2,1H3,(H,19,20)/p-1/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9822 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -3.55511	SlogP: 1.905	Reactive groups: 0

Topological Properties
Globularity: 0.0458124	Sterimol/B1: 2.06751	Sterimol/B2: 3.63799	Sterimol/B3: 3.63811
Sterimol/B4: 7.12547	Sterimol/L: 17.8649

Surface and Volume Properties
Accessible surface: 535.559	Positive charged surface: 304.966	Negative charged surface: 230.593	Volume: 271.625
Hydrophobic surface: 380.041	Hydrophilic surface: 155.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02708447
PUBCHEM-ZINC00576375