MMsINC Database Search


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MMsINC code: MMs03539386

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

Oc1ccc(cc1)C(N)C(=O)NC(C(O)=O)C=O

InChI:

InChI=1/C11H12N2O5/c12-9(6-1-3-7(15)4-2-6)10(16)13-8(5-14)11(17)18/h1-5,8-9,15H,12H2,(H,13,16)(H,17,18)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4159 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -0.88881	SlogP: -0.7442	Reactive groups: 1

Topological Properties
Globularity: 0.117158	Sterimol/B1: 2.3935	Sterimol/B2: 4.01806	Sterimol/B3: 4.71571
Sterimol/B4: 5.38752	Sterimol/L: 13.1913

Surface and Volume Properties
Accessible surface: 454.808	Positive charged surface: 268.87	Negative charged surface: 185.938	Volume: 218.125
Hydrophobic surface: 180.462	Hydrophilic surface: 274.346

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03539387
PUBCHEM-ZINC06093172