MMsINC Database Search


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MMsINC code: MMs02996338

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(CC(O)CNc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H19NO2/c1-13-7-9-16(10-8-13)19-12-15(18)11-17-14-5-3-2-4-6-14/h2-10,15,17-18H,11-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7691 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.29744	SlogP: 2.84682	Reactive groups: 0

Topological Properties
Globularity: 0.0144961	Sterimol/B1: 2.27642	Sterimol/B2: 3.34669	Sterimol/B3: 3.40989
Sterimol/B4: 5.08408	Sterimol/L: 18.2303

Surface and Volume Properties
Accessible surface: 542.515	Positive charged surface: 332.978	Negative charged surface: 209.537	Volume: 268.5
Hydrophobic surface: 475.465	Hydrophilic surface: 67.05

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.