MMsINC Database Search


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MMsINC code: MMs00455301

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

o1cccc1C(=O)NC(C(C)C)C(OCC(=O)N(C)c1ccccc1)=O

InChI:

InChI=1/C19H22N2O5/c1-13(2)17(20-18(23)15-10-7-11-25-15)19(24)26-12-16(22)21(3)14-8-5-4-6-9-14/h4-11,13,17H,12H2,1-3H3,(H,20,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.974 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -4.31194	SlogP: 2.2402	Reactive groups: 0

Topological Properties
Globularity: 0.03586	Sterimol/B1: 2.552	Sterimol/B2: 2.79867	Sterimol/B3: 4.00592
Sterimol/B4: 6.95497	Sterimol/L: 20.3625

Surface and Volume Properties
Accessible surface: 637.171	Positive charged surface: 390.856	Negative charged surface: 246.315	Volume: 343.25
Hydrophobic surface: 509.731	Hydrophilic surface: 127.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.