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MMsINC code: MMs02142184

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccc(NC(=O)CC(CC(O)=O)c2ccccc2)cc1

InChI:

InChI=1/C18H19NO4/c1-23-16-9-7-15(8-10-16)19-17(20)11-14(12-18(21)22)13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,19,20)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6355 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.10096	SlogP: 3.2823	Reactive groups: 0

Topological Properties
Globularity: 0.09824	Sterimol/B1: 3.83482	Sterimol/B2: 3.97535	Sterimol/B3: 5.75686
Sterimol/B4: 5.98432	Sterimol/L: 16.367

Surface and Volume Properties
Accessible surface: 571.767	Positive charged surface: 369.867	Negative charged surface: 201.899	Volume: 302.75
Hydrophobic surface: 442.323	Hydrophilic surface: 129.444

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

MMs02142185
MAYBRIDGE-ZINC00152781