MMsINC Database Search


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MMsINC code: MMs01750969

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

Oc1ccccc1C(=O)Nc1ccccc1O

InChI:

InChI=1/C13H11NO3/c15-11-7-3-1-5-9(11)13(17)14-10-6-2-4-8-12(10)16/h1-8,15-16H,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.856 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -2.63097	SlogP: 2.3501	Reactive groups: 0

Topological Properties
Globularity: 0.0211356	Sterimol/B1: 2.16679	Sterimol/B2: 2.74495	Sterimol/B3: 2.97699
Sterimol/B4: 5.72856	Sterimol/L: 14.1876

Surface and Volume Properties
Accessible surface: 437.404	Positive charged surface: 251.924	Negative charged surface: 185.48	Volume: 213
Hydrophobic surface: 321.491	Hydrophilic surface: 115.913

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.