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MMsINC code: MMs02258888

Type: Neutral
Formula: C₁₃H₁₄N₂O₆

SMILES:

OC(=O)c1ccccc1C(=O)NC(CCC(=O)N)C(O)=O

InChI:

InChI=1/C13H14N2O6/c14-10(16)6-5-9(13(20)21)15-11(17)7-3-1-2-4-8(7)12(18)19/h1-4,9H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)(H,20,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5734 kcal/mol

Physical Properties
Molecular Weight: 294.263 g/mol	logS: -1.8585	SlogP: -0.1667	Reactive groups: 0

Topological Properties
Globularity: 0.184382	Sterimol/B1: 2.34292	Sterimol/B2: 4.50793	Sterimol/B3: 5.79988
Sterimol/B4: 5.98493	Sterimol/L: 13.2628

Surface and Volume Properties
Accessible surface: 511.667	Positive charged surface: 309.132	Negative charged surface: 202.535	Volume: 252.25
Hydrophobic surface: 209.674	Hydrophilic surface: 301.993

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs02258889
NCID-ZINC01607045