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MMsINC code: MMs00845954

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(C)c1ccc(cc1)CC(CC(=O)[O-])C(=O)Nc1ccccc1

InChI:

InChI=1/C18H19NO4/c1-23-16-9-7-13(8-10-16)11-14(12-17(20)21)18(22)19-15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,19,22)(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7068 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -3.36141	SlogP: 1.63257	Reactive groups: 0

Topological Properties
Globularity: 0.0471771	Sterimol/B1: 2.52761	Sterimol/B2: 4.15297	Sterimol/B3: 4.55152
Sterimol/B4: 4.75093	Sterimol/L: 18.5746

Surface and Volume Properties
Accessible surface: 562.075	Positive charged surface: 329.811	Negative charged surface: 232.264	Volume: 301.625
Hydrophobic surface: 459.168	Hydrophilic surface: 102.907

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:

MMs00845953
CHEMDIV-ZINC00248019