MMsINC Database Search


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MMsINC code: MMs02860831

Type: Neutral
Formula: C₁₃H₁₂N₂O₄

SMILES:

O=C1NC(=O)N(C=C1)C(CC(O)=O)c1ccccc1

InChI:

InChI=1/C13H12N2O4/c16-11-6-7-15(13(19)14-11)10(8-12(17)18)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,17,18)(H,14,16,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3306 kcal/mol

Physical Properties
Molecular Weight: 260.249 g/mol	logS: -1.95272	SlogP: 1.3634	Reactive groups: 0

Topological Properties
Globularity: 0.167254	Sterimol/B1: 3.70677	Sterimol/B2: 3.89761	Sterimol/B3: 4.13896
Sterimol/B4: 6.47919	Sterimol/L: 11.8755

Surface and Volume Properties
Accessible surface: 447.471	Positive charged surface: 234.711	Negative charged surface: 212.759	Volume: 229
Hydrophobic surface: 254.044	Hydrophilic surface: 193.427

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02860832
PUBCHEM-ZINC02034996