MMsINC Database Search


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MMsINC code: MMs01753218

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

o1cccc1C(CC(=O)N1CCOCC1)c1ccccc1

InChI:

InChI=1/C17H19NO3/c19-17(18-8-11-20-12-9-18)13-15(16-7-4-10-21-16)14-5-2-1-3-6-14/h1-7,10,15H,8-9,11-13H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5335 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.05392	SlogP: 2.6604	Reactive groups: 0

Topological Properties
Globularity: 0.141464	Sterimol/B1: 2.14593	Sterimol/B2: 3.61156	Sterimol/B3: 4.04455
Sterimol/B4: 8.52866	Sterimol/L: 14.164

Surface and Volume Properties
Accessible surface: 532.246	Positive charged surface: 357.343	Negative charged surface: 174.902	Volume: 281.5
Hydrophobic surface: 501.042	Hydrophilic surface: 31.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.