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MMsINC code: MMs02199140

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C17H17NO4/c19-16(12-22-14-9-5-2-6-10-14)18-15(11-17(20)21)13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,19)(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8239 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.25349	SlogP: 2.4931	Reactive groups: 0

Topological Properties
Globularity: 0.0527027	Sterimol/B1: 2.46978	Sterimol/B2: 3.0738	Sterimol/B3: 3.78699
Sterimol/B4: 7.31028	Sterimol/L: 16.5457

Surface and Volume Properties
Accessible surface: 555.78	Positive charged surface: 320.779	Negative charged surface: 235.001	Volume: 285.875
Hydrophobic surface: 426.062	Hydrophilic surface: 129.718

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

MMs02199141
NANOSIN-ZINC01751739