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MMsINC code: MMs01784204

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O(C(=O)c1ccccc1NC(=O)NC(Cc1ccccc1)C(O)=O)CC

InChI:

InChI=1/C19H20N2O5/c1-2-26-18(24)14-10-6-7-11-15(14)20-19(25)21-16(17(22)23)12-13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3,(H,22,23)(H2,20,21,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7821 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -3.96234	SlogP: 2.68067	Reactive groups: 0

Topological Properties
Globularity: 0.0886804	Sterimol/B1: 3.02958	Sterimol/B2: 3.2898	Sterimol/B3: 4.59124
Sterimol/B4: 9.06192	Sterimol/L: 14.5722

Surface and Volume Properties
Accessible surface: 636.247	Positive charged surface: 392.149	Negative charged surface: 244.097	Volume: 334
Hydrophobic surface: 463.432	Hydrophilic surface: 172.815

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01784205
IBS-ZINC02098189