MMsINC Database Search


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MMsINC code: MMs00109228

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O=C1\C(=C/Nc2ccccc2C)\C(=O)CC(C)(C)C1C(OC)=O

InChI:

InChI=1/C18H21NO4/c1-11-7-5-6-8-13(11)19-10-12-14(20)9-18(2,3)15(16(12)21)17(22)23-4/h5-8,10,15,19H,9H2,1-4H3/b12-10-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7852 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.71429	SlogP: 2.64812	Reactive groups: 1

Topological Properties
Globularity: 0.131823	Sterimol/B1: 2.22524	Sterimol/B2: 4.36222	Sterimol/B3: 5.44242
Sterimol/B4: 6.22033	Sterimol/L: 15.2227

Surface and Volume Properties
Accessible surface: 550.971	Positive charged surface: 333.963	Negative charged surface: 217.008	Volume: 304.25
Hydrophobic surface: 439.302	Hydrophilic surface: 111.669

Pharmacophoric Properties
Hydrogen bond donors: 1	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.