MMsINC Database Search


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MMsINC code: MMs00087550

Type: Ionized
Formula: C₁₆H₁₈NO₃-

SMILES:

O=C(Nc1ccccc1)C1CC(=CC(C)C1C(=O)[O-])C

InChI:

InChI=1/C16H19NO3/c1-10-8-11(2)14(16(19)20)13(9-10)15(18)17-12-6-4-3-5-7-12/h3-8,11,13-14H,9H2,1-2H3,(H,17,18)(H,19,20)/p-1/t11-,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0242 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -2.62034	SlogP: 1.5935	Reactive groups: 0

Topological Properties
Globularity: 0.0575977	Sterimol/B1: 2.42792	Sterimol/B2: 3.01624	Sterimol/B3: 3.88297
Sterimol/B4: 6.57683	Sterimol/L: 14.9793

Surface and Volume Properties
Accessible surface: 496.71	Positive charged surface: 296.43	Negative charged surface: 200.28	Volume: 270.625
Hydrophobic surface: 385.35	Hydrophilic surface: 111.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00087549
ASINEX-ZINC00185888