MMsINC Database Search


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MMsINC code: MMs00017561

Type: Ionized
Formula: C₁₂H₁₁NO₄-2

SMILES:

O=C([O-])C1C(C1C(N)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H13NO4/c13-10(12(16)17)8-7(9(8)11(14)15)6-4-2-1-3-5-6/h1-5,7-10H,13H2,(H,14,15)(H,16,17)/p-2/t7-,8+,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7568 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -1.48006	SlogP: -2.1567	Reactive groups: 0

Topological Properties
Globularity: 0.193778	Sterimol/B1: 3.30333	Sterimol/B2: 3.60285	Sterimol/B3: 3.99446
Sterimol/B4: 5.81822	Sterimol/L: 11.551

Surface and Volume Properties
Accessible surface: 424.061	Positive charged surface: 191.15	Negative charged surface: 232.911	Volume: 213.25
Hydrophobic surface: 216.62	Hydrophilic surface: 207.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 4

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:

MMs00017560
ACROSORGANICS-ZINC04262475