MMsINC Database Search


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MMsINC code: MMs02687114

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

o1c(ccc1\C=N\NC(=O)C)-c1cc(ccc1)C(O)=O

InChI:

InChI=1/C14H12N2O4/c1-9(17)16-15-8-12-5-6-13(20-12)10-3-2-4-11(7-10)14(18)19/h2-8H,1H3,(H,16,17)(H,18,19)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4202 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -3.89376	SlogP: 2.1148	Reactive groups: 0

Topological Properties
Globularity: 0.0030167	Sterimol/B1: 2.09833	Sterimol/B2: 2.5121	Sterimol/B3: 4.00305
Sterimol/B4: 7.01127	Sterimol/L: 15.6072

Surface and Volume Properties
Accessible surface: 525.939	Positive charged surface: 300.097	Negative charged surface: 225.842	Volume: 249.75
Hydrophobic surface: 325.767	Hydrophilic surface: 200.172

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02687115
PUBCHEM-ZINC00459477