MMsINC Database Search


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MMsINC code: MMs00295679

Type: Neutral
Formula: C₁₆H₁₄N₂O₄

SMILES:

O=C1N(CC(=O)NCCO)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C16H14N2O4/c19-8-7-17-13(20)9-18-15(21)11-5-1-3-10-4-2-6-12(14(10)11)16(18)22/h1-6,19H,7-9H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4511 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -3.78264	SlogP: 0.5443	Reactive groups: 0

Topological Properties
Globularity: 0.0465006	Sterimol/B1: 2.43383	Sterimol/B2: 2.79434	Sterimol/B3: 3.6721
Sterimol/B4: 7.27789	Sterimol/L: 15.7826

Surface and Volume Properties
Accessible surface: 520.31	Positive charged surface: 318.688	Negative charged surface: 190.551	Volume: 265.875
Hydrophobic surface: 360.114	Hydrophilic surface: 160.196

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.