MMsINC Database Search


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MMsINC code: MMs01584455

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

Oc1ccccc1C(OCC(=O)NCC(=O)Nc1cccc(C)c1C)=O

InChI:

InChI=1/C19H20N2O5/c1-12-6-5-8-15(13(12)2)21-17(23)10-20-18(24)11-26-19(25)14-7-3-4-9-16(14)22/h3-9,22H,10-11H2,1-2H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.768 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -4.20805	SlogP: 1.92074	Reactive groups: 0

Topological Properties
Globularity: 0.00942036	Sterimol/B1: 2.29574	Sterimol/B2: 3.2071	Sterimol/B3: 3.86924
Sterimol/B4: 5.222	Sterimol/L: 21.6441

Surface and Volume Properties
Accessible surface: 641	Positive charged surface: 397.169	Negative charged surface: 243.831	Volume: 334.125
Hydrophobic surface: 475.531	Hydrophilic surface: 165.469

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.