MMsINC Database Search


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MMsINC code: MMs01580178

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(OC(=O)c1ncccc1)C

InChI:

InChI=1/C17H18N2O4/c1-12(23-17(21)15-5-3-4-10-18-15)16(20)19-11-13-6-8-14(22-2)9-7-13/h3-10,12H,11H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7577 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -2.97945	SlogP: 2.2183	Reactive groups: 0

Topological Properties
Globularity: 0.0449026	Sterimol/B1: 2.27487	Sterimol/B2: 2.55227	Sterimol/B3: 4.93242
Sterimol/B4: 5.61228	Sterimol/L: 20.4652

Surface and Volume Properties
Accessible surface: 606.789	Positive charged surface: 396.857	Negative charged surface: 209.932	Volume: 300
Hydrophobic surface: 471.986	Hydrophilic surface: 134.803

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.