MMsINC Database Search


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MMsINC code: MMs00093460

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

o1cccc1CNC(=O)C1(CCOCC1)c1ccccc1

InChI:

InChI=1/C17H19NO3/c19-16(18-13-15-7-4-10-21-15)17(8-11-20-12-9-17)14-5-2-1-3-6-14/h1-7,10H,8-9,11-13H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.68 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.55609	SlogP: 2.9106	Reactive groups: 0

Topological Properties
Globularity: 0.219946	Sterimol/B1: 2.55568	Sterimol/B2: 3.63418	Sterimol/B3: 3.88427
Sterimol/B4: 8.62726	Sterimol/L: 12.4485

Surface and Volume Properties
Accessible surface: 522.73	Positive charged surface: 324.254	Negative charged surface: 198.476	Volume: 281.5
Hydrophobic surface: 473.181	Hydrophilic surface: 49.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.