MMsINC Database Search


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MMsINC code: MMs03111637

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)N

InChI:

InChI=1/C13H14N2O3/c14-12(16)8-18-13(17)6-5-9-7-15-11-4-2-1-3-10(9)11/h1-4,7,15H,5-6,8H2,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3537 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.27846	SlogP: 1.12897	Reactive groups: 1

Topological Properties
Globularity: 0.0444281	Sterimol/B1: 2.54011	Sterimol/B2: 3.05358	Sterimol/B3: 3.96643
Sterimol/B4: 6.80143	Sterimol/L: 15.9449

Surface and Volume Properties
Accessible surface: 489.768	Positive charged surface: 302.885	Negative charged surface: 182.163	Volume: 231.625
Hydrophobic surface: 287.821	Hydrophilic surface: 201.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.