MMsINC Database Search


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MMsINC code: MMs00104130

Type: Ionized
Formula: C₁₂H₁₂NO₃-

SMILES:

O=C1N(CC(C1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C12H13NO3/c1-8-2-4-10(5-3-8)13-7-9(12(15)16)6-11(13)14/h2-5,9H,6-7H2,1H3,(H,15,16)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9928 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -1.99843	SlogP: 0.09782	Reactive groups: 0

Topological Properties
Globularity: 0.0263805	Sterimol/B1: 2.65304	Sterimol/B2: 3.02059	Sterimol/B3: 3.90925
Sterimol/B4: 4.68134	Sterimol/L: 13.9441

Surface and Volume Properties
Accessible surface: 420.406	Positive charged surface: 232.337	Negative charged surface: 188.069	Volume: 205
Hydrophobic surface: 296.118	Hydrophilic surface: 124.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00104129
ASINEX-ZINC00269420