MMsINC Database Search


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MMsINC code: MMs00583535

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C16H17NO2/c1-11-6-4-9-15(12(11)2)17-16(18)13-7-5-8-14(10-13)19-3/h4-10H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3374 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -4.03964	SlogP: 3.56434	Reactive groups: 0

Topological Properties
Globularity: 0.0163203	Sterimol/B1: 2.17226	Sterimol/B2: 2.91938	Sterimol/B3: 3.48534
Sterimol/B4: 5.59496	Sterimol/L: 16.5606

Surface and Volume Properties
Accessible surface: 494.216	Positive charged surface: 310.214	Negative charged surface: 184.002	Volume: 260.875
Hydrophobic surface: 454.213	Hydrophilic surface: 40.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.