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MMsINC code: MMs02238544

Type: Ionized
Formula: C₁₂H₁₂N₂O₅-2

SMILES:

O=C([O-])C(NC(=O)NCC(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C12H14N2O5/c15-10(16)7-13-12(19)14-9(11(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)(H,17,18)(H2,13,14,19)/p-2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7274 kcal/mol

Physical Properties
Molecular Weight: 264.237 g/mol	logS: -1.94628	SlogP: -2.60333	Reactive groups: 1

Topological Properties
Globularity: 0.0322159	Sterimol/B1: 2.49353	Sterimol/B2: 3.19039	Sterimol/B3: 3.28366
Sterimol/B4: 6.91881	Sterimol/L: 15.2943

Surface and Volume Properties
Accessible surface: 475.22	Positive charged surface: 241.234	Negative charged surface: 233.986	Volume: 234.5
Hydrophobic surface: 255.963	Hydrophilic surface: 219.257

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs02238543
NCID-ZINC01581098