MMsINC Database Search


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MMsINC code: MMs01258857

Type: Neutral
Formula: C₁₉H₂₄N₂O₅

SMILES:

o1cccc1CNC(=O)C(NC(=O)c1cc(OC)cc(OC)c1)C(C)C

InChI:

InChI=1/C19H24N2O5/c1-12(2)17(19(23)20-11-14-6-5-7-26-14)21-18(22)13-8-15(24-3)10-16(9-13)25-4/h5-10,12,17H,11H2,1-4H3,(H,20,23)(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1616 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -4.05456	SlogP: 2.634	Reactive groups: 0

Topological Properties
Globularity: 0.0849041	Sterimol/B1: 2.16215	Sterimol/B2: 3.94853	Sterimol/B3: 6.384
Sterimol/B4: 6.40847	Sterimol/L: 19.5308

Surface and Volume Properties
Accessible surface: 648.488	Positive charged surface: 435.349	Negative charged surface: 213.139	Volume: 347.25
Hydrophobic surface: 515.001	Hydrophilic surface: 133.487

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.