MMsINC Database Search


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MMsINC code: MMs02692596

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(c1ccc(NC(=O)CCC)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9597 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -4.09403	SlogP: 4.2175	Reactive groups: 0

Topological Properties
Globularity: 0.0589182	Sterimol/B1: 3.04187	Sterimol/B2: 3.70807	Sterimol/B3: 3.93542
Sterimol/B4: 4.68244	Sterimol/L: 17.2025

Surface and Volume Properties
Accessible surface: 521.144	Positive charged surface: 331.7	Negative charged surface: 189.443	Volume: 262.375
Hydrophobic surface: 454.755	Hydrophilic surface: 66.389

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