MMsINC Database Search


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MMsINC code: MMs03239781

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O=C(\C=C(\O)/C(=O)Nc1ccc(cc1)C)C(C)(C)C

InChI:

InChI=1/C15H19NO3/c1-10-5-7-11(8-6-10)16-14(19)12(17)9-13(18)15(2,3)4/h5-9,17H,1-4H3,(H,16,19)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9651 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.18481	SlogP: 2.99062	Reactive groups: 1

Topological Properties
Globularity: 0.0366034	Sterimol/B1: 2.83831	Sterimol/B2: 3.32508	Sterimol/B3: 3.42617
Sterimol/B4: 4.92671	Sterimol/L: 17.0616

Surface and Volume Properties
Accessible surface: 517.801	Positive charged surface: 319.78	Negative charged surface: 198.021	Volume: 262.625
Hydrophobic surface: 371.851	Hydrophilic surface: 145.95

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03239783 PUBCHEM-ZINC05322767	MMs03239782 PUBCHEM-ZINC05322767	MMs03239784 PUBCHEM-ZINC05322767
MMs03239785 PUBCHEM-ZINC05322767