MMsINC Database Search


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MMsINC code: MMs02141895

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C(Nc1ccccc1)CC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H17NO3/c19-16(18-15-9-5-2-6-10-15)11-14(12-17(20)21)13-7-3-1-4-8-13/h1-10,14H,11-12H2,(H,18,19)(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8106 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -3.31103	SlogP: 1.939	Reactive groups: 0

Topological Properties
Globularity: 0.0744209	Sterimol/B1: 2.77635	Sterimol/B2: 3.0432	Sterimol/B3: 5.06173
Sterimol/B4: 6.33895	Sterimol/L: 16.5646

Surface and Volume Properties
Accessible surface: 544.998	Positive charged surface: 285.2	Negative charged surface: 259.798	Volume: 279.5
Hydrophobic surface: 420.651	Hydrophilic surface: 124.347

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

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:

MMs02141894
MAYBRIDGE-ZINC00151735