MMsINC Database Search


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MMsINC code: MMs01382387

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

O=C1N(C)C(C(C(OCC)=O)=C(N1C)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H22N2O5/c1-6-25-17(22)14-11(2)19(3)18(23)20(4)15(14)12-7-9-13(10-8-12)16(21)24-5/h7-10,15H,6H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3792 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -3.01452	SlogP: 2.4441	Reactive groups: 0

Topological Properties
Globularity: 0.192193	Sterimol/B1: 2.47144	Sterimol/B2: 4.20217	Sterimol/B3: 4.77993
Sterimol/B4: 9.13923	Sterimol/L: 14.855

Surface and Volume Properties
Accessible surface: 582.623	Positive charged surface: 439.926	Negative charged surface: 142.697	Volume: 329.875
Hydrophobic surface: 469.349	Hydrophilic surface: 113.274

Pharmacophoric Properties
Hydrogen bond donors: 0	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.