MMsINC Database Search


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MMsINC code: MMs00002860

Type: Ionized
Formula: C₉H₁₀NO₃-

SMILES:

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

InChI:

InChI=1/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/p-1/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7511 kcal/mol

Physical Properties
Molecular Weight: 180.183 g/mol	logS: -1.10355	SlogP: -1.1073	Reactive groups: 0

Topological Properties
Globularity: 0.120015	Sterimol/B1: 3.11965	Sterimol/B2: 3.48212	Sterimol/B3: 3.63202
Sterimol/B4: 3.65743	Sterimol/L: 11.4836

Surface and Volume Properties
Accessible surface: 360.493	Positive charged surface: 183.141	Negative charged surface: 177.352	Volume: 168.125
Hydrophobic surface: 207.592	Hydrophilic surface: 152.901

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00002859
ACROSORGANICS-ZINC00034162