MMsINC Database Search


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MMsINC code: MMs00287795

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

O(CC)c1ccc2c(cccc2)c1C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C17H14N2O4/c1-2-23-14-8-7-10-5-3-4-6-11(10)12(14)9-13-15(20)18-17(22)19-16(13)21/h3-9H,2H2,1H3,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4544 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -5.06657	SlogP: 1.9879	Reactive groups: 0

Topological Properties
Globularity: 0.12127	Sterimol/B1: 2.50193	Sterimol/B2: 3.18334	Sterimol/B3: 4.52102
Sterimol/B4: 7.7191	Sterimol/L: 13.4384

Surface and Volume Properties
Accessible surface: 509.978	Positive charged surface: 294.819	Negative charged surface: 207.128	Volume: 278.25
Hydrophobic surface: 314.839	Hydrophilic surface: 195.139

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.