MMsINC Database Search


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MMsINC code: MMs02496783

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O(C)C/1=CC(=O)N\C\1=C(\OC)/c1ccccc1

InChI:

InChI=1/C13H13NO3/c1-16-10-8-11(15)14-12(10)13(17-2)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4291 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.92986	SlogP: 1.6617	Reactive groups: 0

Topological Properties
Globularity: 0.129588	Sterimol/B1: 2.28729	Sterimol/B2: 3.29968	Sterimol/B3: 3.39473
Sterimol/B4: 8.62044	Sterimol/L: 11.9075

Surface and Volume Properties
Accessible surface: 439.198	Positive charged surface: 310.948	Negative charged surface: 128.249	Volume: 224.625
Hydrophobic surface: 350.141	Hydrophilic surface: 89.057

Pharmacophoric Properties
Hydrogen bond donors: 1	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.