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MMsINC code: MMs03194676

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1cc(ccc1)C(NC(=O)c1ccccc1)CC(O)=O

InChI:

InChI=1/C17H17NO4/c1-22-14-9-5-8-13(10-14)15(11-16(19)20)18-17(21)12-6-3-2-4-7-12/h2-10,15H,11H2,1H3,(H,18,21)(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0584 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.22705	SlogP: 2.7365	Reactive groups: 0

Topological Properties
Globularity: 0.0819555	Sterimol/B1: 2.18521	Sterimol/B2: 2.66151	Sterimol/B3: 4.5662
Sterimol/B4: 7.25829	Sterimol/L: 16.3322

Surface and Volume Properties
Accessible surface: 542.972	Positive charged surface: 328.969	Negative charged surface: 214.003	Volume: 283.5
Hydrophobic surface: 417.425	Hydrophilic surface: 125.547

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

MMs03194677
PUBCHEM-ZINC05059712