MMsINC Database Search


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MMsINC code: MMs01736228

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(C)c1cc(ccc1)C1NC(=O)C(=O)C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C19H17NO4/c1-11-6-8-12(9-7-11)17(21)15-16(20-19(23)18(15)22)13-4-3-5-14(10-13)24-2/h3-10,15-16H,1-2H3,(H,20,23)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2583 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.39123	SlogP: 2.33822	Reactive groups: 0

Topological Properties
Globularity: 0.113895	Sterimol/B1: 3.13024	Sterimol/B2: 3.66646	Sterimol/B3: 4.75147
Sterimol/B4: 8.55386	Sterimol/L: 15.402

Surface and Volume Properties
Accessible surface: 572.155	Positive charged surface: 328.974	Negative charged surface: 243.181	Volume: 304.125
Hydrophobic surface: 424.105	Hydrophilic surface: 148.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01736231
IBS-ZINC00449959