MMsINC Database Search


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MMsINC code: MMs03321949

Type: Ionized
Formula: C₁₇H₁₆NO₄-

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)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0923 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.30604	SlogP: 1.2718	Reactive groups: 0

Topological Properties
Globularity: 0.0572376	Sterimol/B1: 2.23026	Sterimol/B2: 3.27603	Sterimol/B3: 3.70056
Sterimol/B4: 7.31224	Sterimol/L: 16.1415

Surface and Volume Properties
Accessible surface: 555.81	Positive charged surface: 296.306	Negative charged surface: 259.504	Volume: 289.625
Hydrophobic surface: 408.781	Hydrophilic surface: 147.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03321948
PUBCHEM-ZINC05604316