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MMsINC code: MMs03443568

Type: Neutral
Formula: C₁₄H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C14H16N2O6/c1-7(13(19)20)15-11(17)9-3-5-10(6-4-9)12(18)16-8(2)14(21)22/h3-8H,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8291 kcal/mol

Physical Properties
Molecular Weight: 308.29 g/mol	logS: -2.32324	SlogP: 0.0924	Reactive groups: 0

Topological Properties
Globularity: 0.03492	Sterimol/B1: 2.24665	Sterimol/B2: 3.99901	Sterimol/B3: 4.27171
Sterimol/B4: 4.47429	Sterimol/L: 17.2148

Surface and Volume Properties
Accessible surface: 550.594	Positive charged surface: 311.794	Negative charged surface: 238.8	Volume: 272.5
Hydrophobic surface: 256.436	Hydrophilic surface: 294.158

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs03443569
PUBCHEM-ZINC05919408