MMsINC Database Search


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MMsINC code: MMs02144739

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

OCC(NC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C10H11NO4/c12-6-8(10(14)15)11-9(13)7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,11,13)(H,14,15)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4473 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -1.58476	SlogP: -1.4728	Reactive groups: 0

Topological Properties
Globularity: 0.078569	Sterimol/B1: 3.15118	Sterimol/B2: 3.45222	Sterimol/B3: 3.60452
Sterimol/B4: 4.25202	Sterimol/L: 12.833

Surface and Volume Properties
Accessible surface: 393.043	Positive charged surface: 196.895	Negative charged surface: 196.148	Volume: 187.625
Hydrophobic surface: 243.146	Hydrophilic surface: 149.897

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02144738
MAYBRIDGE-ZINC00164352