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MMsINC code: MMs00844556

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

OC(=O)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)CC

InChI:

InChI=1/C18H18N2O4/c1-2-14(18(23)24)19-17(22)13-10-6-7-11-15(13)20-16(21)12-8-4-3-5-9-12/h3-11,14H,2H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9118 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.02582	SlogP: 2.5319	Reactive groups: 0

Topological Properties
Globularity: 0.0754	Sterimol/B1: 2.44844	Sterimol/B2: 2.46426	Sterimol/B3: 4.65283
Sterimol/B4: 8.9718	Sterimol/L: 15.4092

Surface and Volume Properties
Accessible surface: 565.918	Positive charged surface: 328.537	Negative charged surface: 237.381	Volume: 306.75
Hydrophobic surface: 414.015	Hydrophilic surface: 151.903

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

MMs00844557
CHEMDIV-ZINC00226475