MMsINC Database Search


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MMsINC code: MMs00106235

Type: Ionized
Formula: C₁₂H₁₂NO₃-

SMILES:

O=C(NCc1ccccc1)\C=C(\C(=O)[O-])/C

InChI:

InChI=1/C12H13NO3/c1-9(12(15)16)7-11(14)13-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/p-1/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.96532 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -2.31007	SlogP: 0.2654	Reactive groups: 0

Topological Properties
Globularity: 0.119526	Sterimol/B1: 2.32165	Sterimol/B2: 3.85842	Sterimol/B3: 4.02388
Sterimol/B4: 4.80063	Sterimol/L: 13.2994

Surface and Volume Properties
Accessible surface: 433.792	Positive charged surface: 234.52	Negative charged surface: 199.272	Volume: 212.875
Hydrophobic surface: 314.212	Hydrophilic surface: 119.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00106234
ASINEX-ZINC00276734