MMsINC Database Search


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MMsINC code: MMs00164740

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)C(O)CNc1ccc(cc1)C

InChI:

InChI=1/C16H19NO2/c1-12-3-7-14(8-4-12)17-11-16(18)13-5-9-15(19-2)10-6-13/h3-10,16-18H,11H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4599 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.271	SlogP: 3.24462	Reactive groups: 0

Topological Properties
Globularity: 0.0548727	Sterimol/B1: 2.42354	Sterimol/B2: 3.4142	Sterimol/B3: 4.02497
Sterimol/B4: 5.64643	Sterimol/L: 17.4904

Surface and Volume Properties
Accessible surface: 528.846	Positive charged surface: 344.832	Negative charged surface: 184.013	Volume: 268
Hydrophobic surface: 463.043	Hydrophilic surface: 65.803

Pharmacophoric Properties
Hydrogen bond donors: 2	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.