MMsINC Database Search


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MMsINC code: MMs01491816

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc(cc1)CC)CC(=O)NC(=O)c1n(ccc1)C

InChI:

InChI=1/C17H18N2O4/c1-3-12-6-8-13(9-7-12)17(22)23-11-15(20)18-16(21)14-5-4-10-19(14)2/h4-10H,3,11H2,1-2H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0935 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.57368	SlogP: 2.06007	Reactive groups: 0

Topological Properties
Globularity: 0.0111038	Sterimol/B1: 2.08182	Sterimol/B2: 3.12048	Sterimol/B3: 3.49161
Sterimol/B4: 5.52846	Sterimol/L: 20.0794

Surface and Volume Properties
Accessible surface: 594.375	Positive charged surface: 366.927	Negative charged surface: 227.448	Volume: 302.125
Hydrophobic surface: 432.513	Hydrophilic surface: 161.862

Pharmacophoric Properties
Hydrogen bond donors: 1	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.