MMsINC Database Search


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MMsINC code: MMs02256558

Type: Ionized
Formula: C₁₄H₁₄NO₂-

SMILES:

O=C([O-])c1ccc2c([nH]c3CCCCc23)c1C

InChI:

InChI=1/C14H15NO2/c1-8-9(14(16)17)6-7-11-10-4-2-3-5-12(10)15-13(8)11/h6-7,15H,2-5H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5974 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -3.15391	SlogP: 1.71856	Reactive groups: 0

Topological Properties
Globularity: 0.0345277	Sterimol/B1: 2.27099	Sterimol/B2: 2.81359	Sterimol/B3: 3.00483
Sterimol/B4: 6.36362	Sterimol/L: 13.1948

Surface and Volume Properties
Accessible surface: 432.004	Positive charged surface: 273.508	Negative charged surface: 153.09	Volume: 221.875
Hydrophobic surface: 332.29	Hydrophilic surface: 99.714

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:

MMs02256557
NCID-ZINC01604025