MMsINC Database Search


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MMsINC code: MMs00465254

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

OC(=O)c1ccc(NC(=O)NC(C(O)=O)C)cc1

InChI:

InChI=1/C11H12N2O5/c1-6(9(14)15)12-11(18)13-8-4-2-7(3-5-8)10(16)17/h2-6H,1H3,(H,14,15)(H,16,17)(H2,12,13,18)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8279 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -1.72064	SlogP: 0.9794	Reactive groups: 0

Topological Properties
Globularity: 0.023832	Sterimol/B1: 2.11729	Sterimol/B2: 2.46967	Sterimol/B3: 3.40449
Sterimol/B4: 5.68936	Sterimol/L: 15.8172

Surface and Volume Properties
Accessible surface: 463.682	Positive charged surface: 272.572	Negative charged surface: 191.109	Volume: 219.5
Hydrophobic surface: 195.419	Hydrophilic surface: 268.263

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00465255
AURORAFEINCHEMIE-ZINC04064352