MMsINC Database Search


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MMsINC code: MMs00525754

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

Oc1ccc(cc1)C1N(CC(O)C)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C20H19NO5/c1-12(22)11-21-17(13-7-9-15(23)10-8-13)16(19(25)20(21)26)18(24)14-5-3-2-4-6-14/h2-10,12,16-17,22-23H,11H2,1H3/t12-,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1292 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -3.52366	SlogP: 1.82	Reactive groups: 0

Topological Properties
Globularity: 0.148207	Sterimol/B1: 2.7838	Sterimol/B2: 2.91453	Sterimol/B3: 5.18346
Sterimol/B4: 9.37425	Sterimol/L: 15.2262

Surface and Volume Properties
Accessible surface: 592.712	Positive charged surface: 326.97	Negative charged surface: 265.742	Volume: 330.375
Hydrophobic surface: 392.098	Hydrophilic surface: 200.614

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00525756 CHEMBLOCK-ZINC01438427	MMs00525758 CHEMBLOCK-ZINC01438427	MMs00525755 CHEMBLOCK-ZINC01438427
MMs00525757 CHEMBLOCK-ZINC01438427