MMsINC Database Search


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MMsINC code: MMs03485434

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C/C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C18H18N2O4/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(21)20-14-6-4-3-5-13(14)18(19)22/h3-11H,1-2H3,(H2,19,22)(H,20,21)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.902 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.21357	SlogP: 2.4546	Reactive groups: 0

Topological Properties
Globularity: 0.107883	Sterimol/B1: 2.37452	Sterimol/B2: 2.53395	Sterimol/B3: 5.46465
Sterimol/B4: 8.44075	Sterimol/L: 15.8922

Surface and Volume Properties
Accessible surface: 577.935	Positive charged surface: 406.952	Negative charged surface: 170.983	Volume: 308.5
Hydrophobic surface: 450.003	Hydrophilic surface: 127.932

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.