MMsINC Database Search


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MMsINC code: MMs01522534

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(CC(=O)NCCc1ccccc1)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C18H19NO3/c1-14(20)16-8-5-9-17(12-16)22-13-18(21)19-11-10-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4985 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.74947	SlogP: 2.62687	Reactive groups: 0

Topological Properties
Globularity: 0.0253637	Sterimol/B1: 3.43749	Sterimol/B2: 3.61684	Sterimol/B3: 3.6176
Sterimol/B4: 5.27403	Sterimol/L: 20.5415

Surface and Volume Properties
Accessible surface: 583.034	Positive charged surface: 349.019	Negative charged surface: 234.014	Volume: 298.75
Hydrophobic surface: 483.175	Hydrophilic surface: 99.859

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.