MMsINC Database Search


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MMsINC code: MMs01284579

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O(CC(OCC(=O)Nc1ccc(cc1)C(=O)N)=O)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.183 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -5.03982	SlogP: 1.96304	Reactive groups: 1

Topological Properties
Globularity: 0.00832179	Sterimol/B1: 2.41323	Sterimol/B2: 2.53032	Sterimol/B3: 3.12444
Sterimol/B4: 5.92104	Sterimol/L: 21.9631

Surface and Volume Properties
Accessible surface: 651.757	Positive charged surface: 396.364	Negative charged surface: 255.393	Volume: 335.125
Hydrophobic surface: 445.834	Hydrophilic surface: 205.923

Pharmacophoric Properties
Hydrogen bond donors: 2	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.