MMsINC Database Search


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MMsINC code: MMs03372455

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([O-])Cc1cc(ccc1)-c1ccccc1N

InChI:

InChI=1/C14H13NO2/c15-13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-14(16)17/h1-8H,9,15H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5256 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -3.82346	SlogP: 1.22817	Reactive groups: 0

Topological Properties
Globularity: 0.0943071	Sterimol/B1: 2.66684	Sterimol/B2: 3.69846	Sterimol/B3: 3.78217
Sterimol/B4: 5.26088	Sterimol/L: 13.5003

Surface and Volume Properties
Accessible surface: 434.341	Positive charged surface: 233.115	Negative charged surface: 198.666	Volume: 222.375
Hydrophobic surface: 313.749	Hydrophilic surface: 120.592

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:

MMs03372454
PUBCHEM-ZINC05757208