MMsINC Database Search


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MMsINC code: MMs00465810

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(C(CC)c1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C16H17NO2/c1-2-15(13-9-5-3-6-10-13)19-16(18)17-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0191 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.96067	SlogP: 4.4819	Reactive groups: 0

Topological Properties
Globularity: 0.115762	Sterimol/B1: 2.42444	Sterimol/B2: 3.12793	Sterimol/B3: 4.64732
Sterimol/B4: 6.37917	Sterimol/L: 15.8011

Surface and Volume Properties
Accessible surface: 514.762	Positive charged surface: 309.016	Negative charged surface: 205.746	Volume: 263.125
Hydrophobic surface: 458.25	Hydrophilic surface: 56.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.