MMsINC Database Search


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MMsINC code: MMs02172382

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

o1cccc1CNC(=O)CC(CC(O)=O)c1ccccc1

InChI:

InChI=1/C16H17NO4/c18-15(17-11-14-7-4-8-21-14)9-13(10-16(19)20)12-5-2-1-3-6-12/h1-8,13H,9-11H2,(H,17,18)(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7286 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -2.74619	SlogP: 2.8108	Reactive groups: 0

Topological Properties
Globularity: 0.106516	Sterimol/B1: 2.53035	Sterimol/B2: 3.56487	Sterimol/B3: 3.98217
Sterimol/B4: 9.61204	Sterimol/L: 13.9298

Surface and Volume Properties
Accessible surface: 542.93	Positive charged surface: 313.933	Negative charged surface: 228.996	Volume: 276.75
Hydrophobic surface: 396.092	Hydrophilic surface: 146.838

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

MMs02172383
MAYBRIDGE-ZINC04371518