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MMsINC code: MMs00700523

Type: Ionized
Formula: C₁₂H₁₁NO₅-2

SMILES:

O=C(NCCCC(=O)[O-])c1ccccc1C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2006 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -2.10084	SlogP: -1.69	Reactive groups: 0

Topological Properties
Globularity: 0.0329659	Sterimol/B1: 2.57132	Sterimol/B2: 2.79404	Sterimol/B3: 3.22216
Sterimol/B4: 6.73326	Sterimol/L: 14.9373

Surface and Volume Properties
Accessible surface: 466.614	Positive charged surface: 226.325	Negative charged surface: 240.289	Volume: 222.5
Hydrophobic surface: 247.467	Hydrophilic surface: 219.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 0

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:

MMs00700522
CHEMBRIDGE-ZINC02024475