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MMsINC code: MMs00845956

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1677 kcal/mol

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

Topological Properties
Globularity: 0.0466427	Sterimol/B1: 2.70715	Sterimol/B2: 3.39868	Sterimol/B3: 4.3086
Sterimol/B4: 5.43214	Sterimol/L: 18.6444

Surface and Volume Properties
Accessible surface: 560.832	Positive charged surface: 330.922	Negative charged surface: 229.911	Volume: 303.25
Hydrophobic surface: 458.659	Hydrophilic surface: 102.173

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:

MMs00845955
CHEMDIV-ZINC00248020