MMsINC Database Search


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MMsINC code: MMs02390050

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O(C)c1ccc(cc1)C\C(=N/O)\C(=O)[O-]

InChI:

InChI=1/C10H11NO4/c1-15-8-4-2-7(3-5-8)6-9(11-14)10(12)13/h2-5,14H,6H2,1H3,(H,12,13)/p-1/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4221 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -1.87315	SlogP: -0.18223	Reactive groups: 0

Topological Properties
Globularity: 0.104927	Sterimol/B1: 3.33161	Sterimol/B2: 3.54328	Sterimol/B3: 3.97977
Sterimol/B4: 4.52971	Sterimol/L: 12.7478

Surface and Volume Properties
Accessible surface: 410.048	Positive charged surface: 242.329	Negative charged surface: 167.718	Volume: 189.125
Hydrophobic surface: 250.297	Hydrophilic surface: 159.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02390049
NCID-ZINC04532445