MMsINC Database Search


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MMsINC code: MMs02630705

Type: Neutral
Formula: C₁₆H₁₄N₂O₄

SMILES:

O1c2c(ccc(N(C)C)c2)C(C)=C(N2C(=O)C=CC2=O)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.454 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -3.88946	SlogP: 1.3276	Reactive groups: 1

Topological Properties
Globularity: 0.0350978	Sterimol/B1: 2.10937	Sterimol/B2: 3.52484	Sterimol/B3: 3.89037
Sterimol/B4: 6.49378	Sterimol/L: 15.6437

Surface and Volume Properties
Accessible surface: 500.423	Positive charged surface: 299.547	Negative charged surface: 200.876	Volume: 269.75
Hydrophobic surface: 376.326	Hydrophilic surface: 124.097

Pharmacophoric Properties
Hydrogen bond donors: 0	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.