MMsINC Database Search


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MMsINC code: MMs03034524

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

O(C)c1ccc(cc1)C(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C11H13NO4/c1-7(13)12-10(11(14)15)8-3-5-9(16-2)6-4-8/h3-6,10H,1-2H3,(H,12,13)(H,14,15)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2953 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.84504	SlogP: -0.2822	Reactive groups: 0

Topological Properties
Globularity: 0.171465	Sterimol/B1: 2.25254	Sterimol/B2: 3.60065	Sterimol/B3: 4.20978
Sterimol/B4: 7.29761	Sterimol/L: 12.985

Surface and Volume Properties
Accessible surface: 435.877	Positive charged surface: 260.954	Negative charged surface: 174.923	Volume: 208.75
Hydrophobic surface: 300.492	Hydrophilic surface: 135.385

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03034523
PUBCHEM-ZINC03652537