MMsINC Database Search


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MMsINC code: MMs00438077

Type: Neutral
Formula: C₁₇H₂₀N₂O₆

SMILES:

O=C1N(C(=O)CC1NCC(OCC)=O)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H20N2O6/c1-3-24-15(21)10-18-13-9-14(20)19(16(13)22)12-7-5-11(6-8-12)17(23)25-4-2/h5-8,13,18H,3-4,9-10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7897 kcal/mol

Physical Properties
Molecular Weight: 348.355 g/mol	logS: -3.11031	SlogP: 0.6479	Reactive groups: 1

Topological Properties
Globularity: 0.0295816	Sterimol/B1: 2.33313	Sterimol/B2: 2.43923	Sterimol/B3: 3.83672
Sterimol/B4: 8.43812	Sterimol/L: 19.6827

Surface and Volume Properties
Accessible surface: 642.65	Positive charged surface: 420.368	Negative charged surface: 222.281	Volume: 320.5
Hydrophobic surface: 430.11	Hydrophilic surface: 212.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.