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MMsINC code: MMs03209987

Type: Ionized
Formula: C₁₂H₁₃N₂O₅-

SMILES:

Oc1cccc(C(=O)CC(NC(=O)C)C(=O)[O-])c1N

InChI:

InChI=1/C12H14N2O5/c1-6(15)14-8(12(18)19)5-10(17)7-3-2-4-9(16)11(7)13/h2-4,8,16H,5,13H2,1H3,(H,14,15)(H,18,19)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0388 kcal/mol

Physical Properties
Molecular Weight: 265.245 g/mol	logS: -1.36686	SlogP: -1.1982	Reactive groups: 0

Topological Properties
Globularity: 0.195239	Sterimol/B1: 2.52646	Sterimol/B2: 2.89867	Sterimol/B3: 4.98091
Sterimol/B4: 7.23366	Sterimol/L: 12.5272

Surface and Volume Properties
Accessible surface: 462.628	Positive charged surface: 260.122	Negative charged surface: 202.507	Volume: 233.375
Hydrophobic surface: 241.367	Hydrophilic surface: 221.261

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

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Parent related molecule:

MMs03209986
PUBCHEM-ZINC05137972