MMsINC Database Search


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MMsINC code: MMs00590452

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(CCC(=O)Nc1cc(ccc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0807 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.78753	SlogP: 3.40262	Reactive groups: 0

Topological Properties
Globularity: 0.018551	Sterimol/B1: 2.213	Sterimol/B2: 3.05554	Sterimol/B3: 3.63605
Sterimol/B4: 5.0023	Sterimol/L: 17.7328

Surface and Volume Properties
Accessible surface: 525.967	Positive charged surface: 321.613	Negative charged surface: 204.354	Volume: 261.625
Hydrophobic surface: 477.746	Hydrophilic surface: 48.221

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.