MMsINC Database Search


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MMsINC code: MMs02126614

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

OC(CNC(=O)c1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C16H15NO4/c18-14(11-6-2-1-3-7-11)10-17-15(19)12-8-4-5-9-13(12)16(20)21/h1-9,14,18H,10H2,(H,17,19)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1578 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.06577	SlogP: 1.9437	Reactive groups: 0

Topological Properties
Globularity: 0.0443712	Sterimol/B1: 3.25443	Sterimol/B2: 3.54663	Sterimol/B3: 4.72251
Sterimol/B4: 5.0304	Sterimol/L: 16.3448

Surface and Volume Properties
Accessible surface: 521.785	Positive charged surface: 298.394	Negative charged surface: 223.391	Volume: 266.875
Hydrophobic surface: 366.876	Hydrophilic surface: 154.909

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02126615
MAYBRIDGE-ZINC00042675