MMsINC Database Search


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MMsINC code: MMs00393609

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O=C1N(C)C(=O)C2C1C(NC2(C(OC)=O)CO)c1ccc(cc1)C

InChI:

InChI=1/C17H20N2O5/c1-9-4-6-10(7-5-9)13-11-12(15(22)19(2)14(11)21)17(8-20,18-13)16(23)24-3/h4-7,11-13,18,20H,8H2,1-3H3/t11-,12+,13+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1025 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -2.06946	SlogP: -0.13008	Reactive groups: 0

Topological Properties
Globularity: 0.272015	Sterimol/B1: 4.37096	Sterimol/B2: 4.78908	Sterimol/B3: 4.88835
Sterimol/B4: 5.81597	Sterimol/L: 13.224

Surface and Volume Properties
Accessible surface: 553.529	Positive charged surface: 389.862	Negative charged surface: 163.667	Volume: 304.75
Hydrophobic surface: 412.275	Hydrophilic surface: 141.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.