MMsINC Database Search


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MMsINC code: MMs03951919

Type: Ionized
Formula: C₁₃H₁₂NO₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)\C=C\C=C\C

InChI:

InChI=1/C13H13NO3/c1-2-3-4-9-12(15)14-11-8-6-5-7-10(11)13(16)17/h2-9H,1H3,(H,14,15)(H,16,17)/p-1/b3-2+,9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5243 kcal/mol

Physical Properties
Molecular Weight: 230.243 g/mol	logS: -3.77617	SlogP: 1.1209	Reactive groups: 0

Topological Properties
Globularity: 0.00329056	Sterimol/B1: 2.37089	Sterimol/B2: 2.3734	Sterimol/B3: 4.45529
Sterimol/B4: 4.88034	Sterimol/L: 16.0606

Surface and Volume Properties
Accessible surface: 470.533	Positive charged surface: 231.201	Negative charged surface: 239.332	Volume: 225
Hydrophobic surface: 339.293	Hydrophilic surface: 131.24

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:

MMs03951918
VITASM-ZINC03158762