MMsINC Database Search


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MMsINC code: MMs02255456

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O(C)c1ccc(OC)cc1NCC(O)c1ccccc1

InChI:

InChI=1/C16H19NO3/c1-19-13-8-9-16(20-2)14(10-13)17-11-15(18)12-6-4-3-5-7-12/h3-10,15,17-18H,11H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.551 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -2.84746	SlogP: 2.9448	Reactive groups: 0

Topological Properties
Globularity: 0.0629189	Sterimol/B1: 2.57114	Sterimol/B2: 3.56452	Sterimol/B3: 3.72608
Sterimol/B4: 9.33976	Sterimol/L: 14.5806

Surface and Volume Properties
Accessible surface: 542.971	Positive charged surface: 380.504	Negative charged surface: 162.468	Volume: 275
Hydrophobic surface: 475.564	Hydrophilic surface: 67.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.