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MMsINC code: MMs01751128

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc(NC(=O)NC(Cc2ccccc2)C(O)=O)ccc1OC

InChI:

InChI=1/C18H20N2O5/c1-24-15-9-8-13(11-16(15)25-2)19-18(23)20-14(17(21)22)10-12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,21,22)(H2,19,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1161 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.35416	SlogP: 2.52117	Reactive groups: 0

Topological Properties
Globularity: 0.0821839	Sterimol/B1: 3.18863	Sterimol/B2: 4.57511	Sterimol/B3: 4.64155
Sterimol/B4: 7.10904	Sterimol/L: 15.6535

Surface and Volume Properties
Accessible surface: 614.953	Positive charged surface: 418.25	Negative charged surface: 196.704	Volume: 320.375
Hydrophobic surface: 466.074	Hydrophilic surface: 148.879

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01751129
IBS-ZINC00541816