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MMsINC code: MMs01072760

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CC(=O)NC(Cc1ccccc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C17H17NO4/c19-16(12-22-14-9-5-2-6-10-14)18-15(17(20)21)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,19)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0861 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.43304	SlogP: 1.87747	Reactive groups: 0

Topological Properties
Globularity: 0.0870192	Sterimol/B1: 2.5274	Sterimol/B2: 3.33858	Sterimol/B3: 3.98455
Sterimol/B4: 9.27415	Sterimol/L: 14.9494

Surface and Volume Properties
Accessible surface: 560.082	Positive charged surface: 311.967	Negative charged surface: 248.115	Volume: 288.875
Hydrophobic surface: 431.475	Hydrophilic surface: 128.607

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

MMs01072761
CHEMSTAR-ZINC00077536