MMsINC Database Search


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MMsINC code: MMs03124173

Type: Neutral
Formula: C₁₆H₁₄N₂O₄

SMILES:

O1c2c(cc(cc2)C)C(=O)c2cc(C(OCC)=O)c(nc12)N

InChI:

InChI=1/C16H14N2O4/c1-3-21-16(20)11-7-10-13(19)9-6-8(2)4-5-12(9)22-15(10)18-14(11)17/h4-7H,3H2,1-2H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3012 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -4.27476	SlogP: 2.48562	Reactive groups: 0

Topological Properties
Globularity: 0.0108523	Sterimol/B1: 1.969	Sterimol/B2: 2.63709	Sterimol/B3: 2.68375
Sterimol/B4: 7.9011	Sterimol/L: 16.7031

Surface and Volume Properties
Accessible surface: 534.76	Positive charged surface: 345.694	Negative charged surface: 189.066	Volume: 270.875
Hydrophobic surface: 350.635	Hydrophilic surface: 184.125

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.