MMsINC Database Search


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MMsINC code: MMs02360859

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O(CCCN1C=CC(=O)NC1=O)c1ccccc1

InChI:

InChI=1/C13H14N2O3/c16-12-7-9-15(13(17)14-12)8-4-10-18-11-5-2-1-3-6-11/h1-3,5-7,9H,4,8,10H2,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8116 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.35355	SlogP: 1.521	Reactive groups: 0

Topological Properties
Globularity: 0.0570146	Sterimol/B1: 3.52952	Sterimol/B2: 3.6184	Sterimol/B3: 3.94711
Sterimol/B4: 4.15278	Sterimol/L: 16.6961

Surface and Volume Properties
Accessible surface: 483.347	Positive charged surface: 282.309	Negative charged surface: 201.038	Volume: 231.625
Hydrophobic surface: 355.48	Hydrophilic surface: 127.867

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.