MMsINC Database Search


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MMsINC code: MMs02241860

Type: Ionized
Formula: C₁₇H₁₄NO₂-

SMILES:

O=C([O-])CCc1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C17H15NO2/c19-16(20)11-10-14-13-8-4-5-9-15(13)18-17(14)12-6-2-1-3-7-12/h1-9,18H,10-11H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8623 kcal/mol

Physical Properties
Molecular Weight: 264.304 g/mol	logS: -4.2432	SlogP: 2.51737	Reactive groups: 0

Topological Properties
Globularity: 0.116166	Sterimol/B1: 3.53498	Sterimol/B2: 3.57579	Sterimol/B3: 3.9456
Sterimol/B4: 7.46856	Sterimol/L: 13.9175

Surface and Volume Properties
Accessible surface: 499.846	Positive charged surface: 261.282	Negative charged surface: 234.195	Volume: 262.75
Hydrophobic surface: 383.226	Hydrophilic surface: 116.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02241859
NCID-ZINC01585502