MMsINC Database Search


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MMsINC code: MMs00094976

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

Oc1ccc2c(cccc2)c1C1NC(=O)NC(C)=C1C(OCC)=O

InChI:

InChI=1/C18H18N2O4/c1-3-24-17(22)14-10(2)19-18(23)20-16(14)15-12-7-5-4-6-11(12)8-9-13(15)21/h4-9,16,21H,3H2,1-2H3,(H2,19,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.037 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.3607	SlogP: 2.8319	Reactive groups: 0

Topological Properties
Globularity: 0.211334	Sterimol/B1: 2.5281	Sterimol/B2: 3.71269	Sterimol/B3: 4.06646
Sterimol/B4: 7.49371	Sterimol/L: 12.8087

Surface and Volume Properties
Accessible surface: 498.371	Positive charged surface: 311.657	Negative charged surface: 181.533	Volume: 301.625
Hydrophobic surface: 345.568	Hydrophilic surface: 152.803

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.