MMsINC Database Search


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MMsINC code: MMs00107822

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(CNC(=O)c1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-12-6-5-9-14(10-12)16(19)17-11-15(18)13-7-3-2-4-8-13/h2-10,15,18H,11H2,1H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6504 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.57029	SlogP: 2.55392	Reactive groups: 0

Topological Properties
Globularity: 0.0499229	Sterimol/B1: 2.43242	Sterimol/B2: 3.64371	Sterimol/B3: 3.64985
Sterimol/B4: 5.71722	Sterimol/L: 17.1404

Surface and Volume Properties
Accessible surface: 512.545	Positive charged surface: 291.922	Negative charged surface: 220.624	Volume: 260.75
Hydrophobic surface: 432.155	Hydrophilic surface: 80.39

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.