MMsINC Database Search


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MMsINC code: MMs02647060

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

OC(=O)c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3627 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -5.34385	SlogP: 3.9346	Reactive groups: 0

Topological Properties
Globularity: 0.0336741	Sterimol/B1: 2.46813	Sterimol/B2: 3.24147	Sterimol/B3: 4.41641
Sterimol/B4: 5.60611	Sterimol/L: 16.9202

Surface and Volume Properties
Accessible surface: 550.909	Positive charged surface: 320.325	Negative charged surface: 230.585	Volume: 294.375
Hydrophobic surface: 366.351	Hydrophilic surface: 184.558

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02647061
PUBCHEM-ZINC00259195