MMsINC Database Search


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MMsINC code: MMs00346123

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1CCCOC12c1c(N(Cc3ccccc3OC)C2=O)cccc1

InChI:

InChI=1/C19H19NO4/c1-22-17-10-5-2-7-14(17)13-20-16-9-4-3-8-15(16)19(18(20)21)23-11-6-12-24-19/h2-5,7-10H,6,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1788 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.11351	SlogP: 3.4096	Reactive groups: 0

Topological Properties
Globularity: 0.145017	Sterimol/B1: 2.21898	Sterimol/B2: 3.73957	Sterimol/B3: 3.87806
Sterimol/B4: 9.90151	Sterimol/L: 12.6225

Surface and Volume Properties
Accessible surface: 538.332	Positive charged surface: 373.082	Negative charged surface: 165.251	Volume: 306.875
Hydrophobic surface: 501.709	Hydrophilic surface: 36.623

Pharmacophoric Properties
Hydrogen bond donors: 0	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.