MMsINC Database Search


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MMsINC code: MMs00120825

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)CCCc1ccccc1

InChI:

InChI=1/C18H19NO3/c20-18(8-4-7-14-5-2-1-3-6-14)19-12-15-9-10-16-17(11-15)22-13-21-16/h1-3,5-6,9-11H,4,7-8,12-13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.102 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.71262	SlogP: 3.32077	Reactive groups: 0

Topological Properties
Globularity: 0.0302539	Sterimol/B1: 2.9336	Sterimol/B2: 3.60526	Sterimol/B3: 3.8687
Sterimol/B4: 4.15716	Sterimol/L: 19.7601

Surface and Volume Properties
Accessible surface: 585.79	Positive charged surface: 378.688	Negative charged surface: 207.102	Volume: 297.375
Hydrophobic surface: 478.598	Hydrophilic surface: 107.192

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.