MMsINC Database Search


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MMsINC code: MMs01693002

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(CC(=O)c1ccc(cc1)CC)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C18H19NO3/c1-3-14-7-9-15(10-8-14)18(21)12-22-17-6-4-5-16(11-17)19-13(2)20/h4-11H,3,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4736 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.7331	SlogP: 3.46907	Reactive groups: 0

Topological Properties
Globularity: 0.0145627	Sterimol/B1: 2.06474	Sterimol/B2: 3.70704	Sterimol/B3: 3.8857
Sterimol/B4: 5.00893	Sterimol/L: 20.0897

Surface and Volume Properties
Accessible surface: 584.854	Positive charged surface: 348.153	Negative charged surface: 236.701	Volume: 295.75
Hydrophobic surface: 465.961	Hydrophilic surface: 118.893

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.