MMsINC Database Search


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MMsINC code: MMs00464979

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

OC(=O)c1cc(NC(=O)NC(C(O)=O)C)ccc1

InChI:

InChI=1/C11H12N2O5/c1-6(9(14)15)12-11(18)13-8-4-2-3-7(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)=28.2262 kcal/mol

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

Topological Properties
Globularity: 0.026639	Sterimol/B1: 2.47497	Sterimol/B2: 3.07399	Sterimol/B3: 3.41254
Sterimol/B4: 6.10222	Sterimol/L: 14.5506

Surface and Volume Properties
Accessible surface: 462.167	Positive charged surface: 272.991	Negative charged surface: 189.176	Volume: 220.875
Hydrophobic surface: 193.538	Hydrophilic surface: 268.629

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

MMs00464980
AURORAFEINCHEMIE-ZINC04062086