MMsINC Database Search


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MMsINC code: MMs02677811

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CC)c1ccccc1C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C18H19NO4/c1-3-22-16-12-8-6-10-14(16)17(20)19-15-11-7-5-9-13(15)18(21)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5842 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.4414	SlogP: 3.5143	Reactive groups: 0

Topological Properties
Globularity: 0.0407294	Sterimol/B1: 2.33904	Sterimol/B2: 3.98186	Sterimol/B3: 4.41142
Sterimol/B4: 7.46638	Sterimol/L: 16.41

Surface and Volume Properties
Accessible surface: 591.998	Positive charged surface: 391.013	Negative charged surface: 200.985	Volume: 304.75
Hydrophobic surface: 493.859	Hydrophilic surface: 98.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.