MMsINC Database Search


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MMsINC code: MMs00306476

Type: Tautomer
Formula: C₁₆H₂₀N₂O₅

SMILES:

OC1=C(C(=O)C)C(N(CCNCCO)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C16H20N2O5/c1-10(20)13-14(11-2-4-12(21)5-3-11)18(16(23)15(13)22)8-6-17-7-9-19/h2-5,14,17,19,21-22H,6-9H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0323 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -1.30451	SlogP: 0.354	Reactive groups: 1

Topological Properties
Globularity: 0.149681	Sterimol/B1: 2.25255	Sterimol/B2: 4.53641	Sterimol/B3: 6.01674
Sterimol/B4: 6.99688	Sterimol/L: 14.2643

Surface and Volume Properties
Accessible surface: 566.378	Positive charged surface: 385.276	Negative charged surface: 181.102	Volume: 296.75
Hydrophobic surface: 328.469	Hydrophilic surface: 237.909

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs00306475
ASINEX-ZINC04127481