MMsINC Database Search


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MMsINC code: MMs01276216

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O1c2cc(ccc2OC1)CNC(=O)COC(=O)c1ccccc1NCCO

InChI:

InChI=1/C19H20N2O6/c22-8-7-20-15-4-2-1-3-14(15)19(24)25-11-18(23)21-10-13-5-6-16-17(9-13)27-12-26-16/h1-6,9,20,22H,7-8,10-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0217 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -3.2561	SlogP: 1.5591	Reactive groups: 0

Topological Properties
Globularity: 0.0276492	Sterimol/B1: 2.55559	Sterimol/B2: 3.0215	Sterimol/B3: 4.45293
Sterimol/B4: 9.11919	Sterimol/L: 19.3137

Surface and Volume Properties
Accessible surface: 669.106	Positive charged surface: 462.777	Negative charged surface: 206.329	Volume: 340
Hydrophobic surface: 468.144	Hydrophilic surface: 200.962

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.