MMsINC Database Search


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MMsINC code: MMs00622948

Type: Ionized
Formula: C₁₇H₂₂NO₃-

SMILES:

O=C([O-])c1cccc(NC(=O)CCC2CCCCC2)c1C

InChI:

InChI=1/C17H23NO3/c1-12-14(17(20)21)8-5-9-15(12)18-16(19)11-10-13-6-3-2-4-7-13/h5,8-9,13H,2-4,6-7,10-11H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0183 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -5.1757	SlogP: 2.65752	Reactive groups: 0

Topological Properties
Globularity: 0.0263883	Sterimol/B1: 2.14385	Sterimol/B2: 3.06583	Sterimol/B3: 3.29653
Sterimol/B4: 6.67599	Sterimol/L: 17.8392

Surface and Volume Properties
Accessible surface: 550.167	Positive charged surface: 357.797	Negative charged surface: 192.37	Volume: 293.25
Hydrophobic surface: 436.168	Hydrophilic surface: 113.999

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00622947
CHEMBRIDGE-ZINC00461216