MMsINC Database Search


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MMsINC code: MMs01372971

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O(C(=O)c1ccccc1Nc1ccccc1)CC(=O)NCC(OC)=O

InChI:

InChI=1/C18H18N2O5/c1-24-17(22)11-19-16(21)12-25-18(23)14-9-5-6-10-15(14)20-13-7-3-2-4-8-13/h2-10,20H,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.197 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -3.96767	SlogP: 1.8762	Reactive groups: 1

Topological Properties
Globularity: 0.049211	Sterimol/B1: 3.61797	Sterimol/B2: 4.24125	Sterimol/B3: 5.40503
Sterimol/B4: 6.80332	Sterimol/L: 17.9711

Surface and Volume Properties
Accessible surface: 620.333	Positive charged surface: 413.442	Negative charged surface: 206.891	Volume: 320.625
Hydrophobic surface: 478.33	Hydrophilic surface: 142.003

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.