MMsINC Database Search


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MMsINC code: MMs01694468

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O1CCCOc2c1cc(NC(=O)c1cc3CCCc3cc1)cc2

InChI:

InChI=1/C19H19NO3/c21-19(15-6-5-13-3-1-4-14(13)11-15)20-16-7-8-17-18(12-16)23-10-2-9-22-17/h5-8,11-12H,1-4,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4398 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -5.16726	SlogP: 3.58884	Reactive groups: 0

Topological Properties
Globularity: 0.0280271	Sterimol/B1: 2.6488	Sterimol/B2: 3.20211	Sterimol/B3: 3.56281
Sterimol/B4: 5.73934	Sterimol/L: 17.943

Surface and Volume Properties
Accessible surface: 556.272	Positive charged surface: 383.864	Negative charged surface: 172.408	Volume: 300.875
Hydrophobic surface: 500.157	Hydrophilic surface: 56.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.