MMsINC Database Search


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MMsINC code: MMs01226683

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(CC(=O)NC(C(C)C)C(O)=O)c1ccccc1

InChI:

InChI=1/C13H17NO4/c1-9(2)12(13(16)17)14-11(15)8-18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1668 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.33442	SlogP: 1.2908	Reactive groups: 0

Topological Properties
Globularity: 0.0509642	Sterimol/B1: 2.26857	Sterimol/B2: 2.5363	Sterimol/B3: 4.06664
Sterimol/B4: 6.21002	Sterimol/L: 15.8871

Surface and Volume Properties
Accessible surface: 497.914	Positive charged surface: 303.214	Negative charged surface: 194.7	Volume: 243.375
Hydrophobic surface: 332.636	Hydrophilic surface: 165.278

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

MMs01226684
ENAMINE-ZINC00195920