MMsINC Database Search


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MMsINC code: MMs00305730

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C15H14N2O3/c1-10-3-8-14(16-9-10)17-15(19)12-4-6-13(7-5-12)20-11(2)18/h3-9H,1-2H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4603 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -2.92198	SlogP: 2.56762	Reactive groups: 0

Topological Properties
Globularity: 0.0107345	Sterimol/B1: 2.77602	Sterimol/B2: 3.02398	Sterimol/B3: 3.61919
Sterimol/B4: 4.24392	Sterimol/L: 18.1694

Surface and Volume Properties
Accessible surface: 526.733	Positive charged surface: 314.816	Negative charged surface: 211.916	Volume: 255.875
Hydrophobic surface: 430.768	Hydrophilic surface: 95.965

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.