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MMsINC code: MMs02360892

Type: Ionized
Formula: C₁₂H₁₁NO₅-2

SMILES:

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

InChI:

InChI=1/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/p-2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.726 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -2.12728	SlogP: -1.935	Reactive groups: 0

Topological Properties
Globularity: 0.147658	Sterimol/B1: 3.46692	Sterimol/B2: 4.37163	Sterimol/B3: 4.77598
Sterimol/B4: 5.34957	Sterimol/L: 13.27

Surface and Volume Properties
Accessible surface: 464.577	Positive charged surface: 213.673	Negative charged surface: 250.904	Volume: 221.125
Hydrophobic surface: 250.854	Hydrophilic surface: 213.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02360891
NCID-ZINC01746655