MMsINC Database Search


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MMsINC code: MMs02323102

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1cccc(C)c1Nc1ccccc1C

InChI:

InChI=1/C15H15NO2/c1-10-6-3-4-9-13(10)16-14-11(2)7-5-8-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7905 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.55599	SlogP: 2.41054	Reactive groups: 0

Topological Properties
Globularity: 0.127475	Sterimol/B1: 2.26115	Sterimol/B2: 3.03502	Sterimol/B3: 4.52569
Sterimol/B4: 6.16049	Sterimol/L: 12.7816

Surface and Volume Properties
Accessible surface: 451.769	Positive charged surface: 243.185	Negative charged surface: 208.584	Volume: 240.5
Hydrophobic surface: 376.638	Hydrophilic surface: 75.131

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:

MMs02323101
NCID-ZINC01690898