MMsINC Database Search


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MMsINC code: MMs02823644

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C(NC(C(=O)[O-])c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C17H17NO3/c19-15(12-11-13-7-3-1-4-8-13)18-16(17(20)21)14-9-5-2-6-10-14/h1-10,16H,11-12H2,(H,18,19)(H,20,21)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1114 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -3.49859	SlogP: 1.32207	Reactive groups: 0

Topological Properties
Globularity: 0.0830947	Sterimol/B1: 3.31088	Sterimol/B2: 3.86535	Sterimol/B3: 4.15965
Sterimol/B4: 5.61559	Sterimol/L: 15.5248

Surface and Volume Properties
Accessible surface: 544.739	Positive charged surface: 290.13	Negative charged surface: 254.609	Volume: 280.375
Hydrophobic surface: 430.596	Hydrophilic surface: 114.143

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

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Parent related molecule:

MMs02823643
PUBCHEM-ZINC01845208