MMsINC Database Search


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MMsINC code: MMs03239785

Type: Tautomer
Formula: C₁₅H₁₉NO₃

SMILES:

O=C(\C=C(\O)/C(C)(C)C)C(=O)Nc1ccc(cc1)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/h5-9,18H,1-4H3,(H,16,19)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.847 kcal/mol

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

Topological Properties
Globularity: 0.0371634	Sterimol/B1: 3.21576	Sterimol/B2: 3.64498	Sterimol/B3: 3.77967
Sterimol/B4: 4.10836	Sterimol/L: 16.1767

Surface and Volume Properties
Accessible surface: 496.107	Positive charged surface: 300.896	Negative charged surface: 195.211	Volume: 258.875
Hydrophobic surface: 362.948	Hydrophilic surface: 133.159

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:

Parent related molecule:

MMs03239781
PUBCHEM-ZINC05322767