MMsINC Database Search


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MMsINC code: MMs00738535

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C18H14N2O4/c21-16-15(17(22)20-18(23)19-16)10-13-7-4-8-14(9-13)24-11-12-5-2-1-3-6-12/h1-10H,11H2,(H2,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4228 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -4.62938	SlogP: 2.2814	Reactive groups: 0

Topological Properties
Globularity: 0.0641918	Sterimol/B1: 3.11019	Sterimol/B2: 3.56052	Sterimol/B3: 4.03395
Sterimol/B4: 5.81645	Sterimol/L: 18.2462

Surface and Volume Properties
Accessible surface: 563.853	Positive charged surface: 316.637	Negative charged surface: 247.216	Volume: 292.75
Hydrophobic surface: 373.167	Hydrophilic surface: 190.686

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.