MMsINC Database Search


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MMsINC code: MMs01564618

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

Oc1c(cccc1C)C(OC(C(=O)Nc1cc(ccc1)C#N)C)=O

InChI:

InChI=1/C18H16N2O4/c1-11-5-3-8-15(16(11)21)18(23)24-12(2)17(22)20-14-7-4-6-13(9-14)10-19/h3-9,12,21H,1-2H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8662 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.2397	SlogP: 2.7563	Reactive groups: 0

Topological Properties
Globularity: 0.0402274	Sterimol/B1: 2.50266	Sterimol/B2: 3.93978	Sterimol/B3: 4.73971
Sterimol/B4: 5.8928	Sterimol/L: 17.7152

Surface and Volume Properties
Accessible surface: 590.355	Positive charged surface: 338.004	Negative charged surface: 252.352	Volume: 306.25
Hydrophobic surface: 394.994	Hydrophilic surface: 195.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.