MMsINC Database Search


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MMsINC code: MMs03227741

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O=C1N(C)C(=O)c2c3c1ccc(NC(CO)(CO)CO)c3ccc2

InChI:

InChI=1/C17H18N2O5/c1-19-15(23)11-4-2-3-10-13(18-17(7-20,8-21)9-22)6-5-12(14(10)11)16(19)24/h2-6,18,20-22H,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.653 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -3.00145	SlogP: 0.1932	Reactive groups: 0

Topological Properties
Globularity: 0.0879844	Sterimol/B1: 3.14591	Sterimol/B2: 4.51647	Sterimol/B3: 4.55852
Sterimol/B4: 7.11139	Sterimol/L: 15.5624

Surface and Volume Properties
Accessible surface: 531.866	Positive charged surface: 368.979	Negative charged surface: 152.097	Volume: 293.5
Hydrophobic surface: 326.3	Hydrophilic surface: 205.566

Pharmacophoric Properties
Hydrogen bond donors: 4	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.