MMsINC Database Search


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MMsINC code: MMs03390014

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C(=O)C(NC(=O)c1ncccc1)C(O)c1ccccc1)CC

InChI:

InChI=1/C17H18N2O4/c1-2-23-17(22)14(15(20)12-8-4-3-5-9-12)19-16(21)13-10-6-7-11-18-13/h3-11,14-15,20H,2H2,1H3,(H,19,21)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2668 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -2.72653	SlogP: 1.5722	Reactive groups: 0

Topological Properties
Globularity: 0.113869	Sterimol/B1: 3.22752	Sterimol/B2: 3.57071	Sterimol/B3: 3.86822
Sterimol/B4: 8.26862	Sterimol/L: 15.2056

Surface and Volume Properties
Accessible surface: 574.013	Positive charged surface: 353.323	Negative charged surface: 220.69	Volume: 297.5
Hydrophobic surface: 449.672	Hydrophilic surface: 124.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.