MMsINC Database Search


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MMsINC code: MMs01365296

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C)cc1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C18H18N2O4/c1-13(21)20-16-9-7-15(8-10-16)18(23)24-12-17(22)19-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5282 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.91653	SlogP: 2.3846	Reactive groups: 0

Topological Properties
Globularity: 0.0224655	Sterimol/B1: 2.47303	Sterimol/B2: 3.63437	Sterimol/B3: 3.71334
Sterimol/B4: 6.15403	Sterimol/L: 21.4945

Surface and Volume Properties
Accessible surface: 620.383	Positive charged surface: 373.801	Negative charged surface: 246.581	Volume: 313
Hydrophobic surface: 473.209	Hydrophilic surface: 147.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.