MMsINC Database Search


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MMsINC code: MMs00393890

Type: Neutral
Formula: C₁₇H₂₀N₂O₆

SMILES:

Oc1ccc(cc1)C1NC(C2C1C(=O)N(CC)C2=O)(C(OC)=O)CO

InChI:

InChI=1/C17H20N2O6/c1-3-19-14(22)11-12(15(19)23)17(8-20,16(24)25-2)18-13(11)9-4-6-10(21)7-5-9/h4-7,11-13,18,20-21H,3,8H2,1-2H3/t11-,12+,13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9908 kcal/mol

Physical Properties
Molecular Weight: 348.355 g/mol	logS: -1.5608	SlogP: -0.3428	Reactive groups: 0

Topological Properties
Globularity: 0.29815	Sterimol/B1: 2.11304	Sterimol/B2: 3.26724	Sterimol/B3: 4.77052
Sterimol/B4: 10.6288	Sterimol/L: 12.1095

Surface and Volume Properties
Accessible surface: 560.052	Positive charged surface: 394.722	Negative charged surface: 165.33	Volume: 310.25
Hydrophobic surface: 357.962	Hydrophilic surface: 202.09

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.