MMsINC Database Search


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MMsINC code: MMs01780807

Type: Ionized
Formula: C₁₆H₂₀NO₃-

SMILES:

O=C(N(Cc1ccc(cc1)C)C(C)(C)C)\C=C\C(=O)[O-]

InChI:

InChI=1/C16H21NO3/c1-12-5-7-13(8-6-12)11-17(16(2,3)4)14(18)9-10-15(19)20/h5-10H,11H2,1-4H3,(H,19,20)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8632 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -3.64268	SlogP: 1.69462	Reactive groups: 0

Topological Properties
Globularity: 0.139646	Sterimol/B1: 3.16114	Sterimol/B2: 3.53467	Sterimol/B3: 4.80699
Sterimol/B4: 6.19603	Sterimol/L: 15.0836

Surface and Volume Properties
Accessible surface: 514.043	Positive charged surface: 288.192	Negative charged surface: 225.851	Volume: 283.25
Hydrophobic surface: 337.505	Hydrophilic surface: 176.538

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs01780805
IBS-ZINC02023896