MMsINC Database Search


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MMsINC code: MMs02177935

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

O=C([O-])C(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C15H13NO4/c17-15(18)14(12-4-2-1-3-5-12)10-11-6-8-13(9-7-11)16(19)20/h1-9,14H,10H2,(H,17,18)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -4.17036	SlogP: 1.67097	Reactive groups: 0

Topological Properties
Globularity: 0.0634208	Sterimol/B1: 2.66793	Sterimol/B2: 3.39327	Sterimol/B3: 4.82657
Sterimol/B4: 4.84037	Sterimol/L: 15.6876

Surface and Volume Properties
Accessible surface: 484.809	Positive charged surface: 205.639	Negative charged surface: 279.17	Volume: 251
Hydrophobic surface: 334.173	Hydrophilic surface: 150.636

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

search links for this molecule:

Parent related molecule:

MMs02177934
MDPI-ZINC03844670