MMsINC Database Search


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MMsINC code: MMs02288495

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(CC)C(=O)N(Cc1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8216 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.65291	SlogP: 4.1161	Reactive groups: 0

Topological Properties
Globularity: 0.200178	Sterimol/B1: 2.42711	Sterimol/B2: 3.29741	Sterimol/B3: 4.62674
Sterimol/B4: 8.10466	Sterimol/L: 12.8405

Surface and Volume Properties
Accessible surface: 505.385	Positive charged surface: 324.925	Negative charged surface: 180.46	Volume: 265.25
Hydrophobic surface: 451.559	Hydrophilic surface: 53.826

Pharmacophoric Properties
Hydrogen bond donors: 0	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.