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MMsINC code: MMs03321948

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(NCC(CC(O)=O)c1ccccc1)C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1897 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.04559	SlogP: 2.6065	Reactive groups: 0

Topological Properties
Globularity: 0.0528764	Sterimol/B1: 2.17986	Sterimol/B2: 3.47305	Sterimol/B3: 3.64386
Sterimol/B4: 7.45156	Sterimol/L: 16.5418

Surface and Volume Properties
Accessible surface: 562.141	Positive charged surface: 324.064	Negative charged surface: 238.077	Volume: 286.25
Hydrophobic surface: 425.399	Hydrophilic surface: 136.742

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

MMs03321949
PUBCHEM-ZINC05604316