MMsINC Database Search


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MMsINC code: MMs00173389

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1ccccc1NC(CC(=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C17H17NO4/c1-22-16-10-6-5-9-13(16)18-14(17(20)21)11-15(19)12-7-3-2-4-8-12/h2-10,14,18H,11H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9552 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.20873	SlogP: 2.8333	Reactive groups: 0

Topological Properties
Globularity: 0.114171	Sterimol/B1: 2.10661	Sterimol/B2: 2.26672	Sterimol/B3: 5.53964
Sterimol/B4: 8.84349	Sterimol/L: 15.3949

Surface and Volume Properties
Accessible surface: 551.013	Positive charged surface: 338.804	Negative charged surface: 212.21	Volume: 286.625
Hydrophobic surface: 429.402	Hydrophilic surface: 121.611

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00173390
ASINEX-ZINC00807277