MMsINC Database Search


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MMsINC code: MMs02632131

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

O(c1cc(ccc1)\C=C\1/C(=O)N(C)C(=O)NC/1=O)c1ccccc1

InChI:

InChI=1/C18H14N2O4/c1-20-17(22)15(16(21)19-18(20)23)11-12-6-5-9-14(10-12)24-13-7-3-2-4-8-13/h2-11H,1H3,(H,19,21,23)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3815 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -4.48782	SlogP: 2.5705	Reactive groups: 0

Topological Properties
Globularity: 0.0983744	Sterimol/B1: 2.90157	Sterimol/B2: 3.43197	Sterimol/B3: 4.74847
Sterimol/B4: 6.76377	Sterimol/L: 15.9177

Surface and Volume Properties
Accessible surface: 557.087	Positive charged surface: 329.498	Negative charged surface: 227.589	Volume: 290.875
Hydrophobic surface: 421.678	Hydrophilic surface: 135.409

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.