MMsINC Database Search


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MMsINC code: MMs02304502

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C17H19NO2/c1-2-20-17(19)18-16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9896 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.76441	SlogP: 3.81197	Reactive groups: 0

Topological Properties
Globularity: 0.168806	Sterimol/B1: 2.34915	Sterimol/B2: 3.44667	Sterimol/B3: 3.61071
Sterimol/B4: 9.82819	Sterimol/L: 14.2492

Surface and Volume Properties
Accessible surface: 536.247	Positive charged surface: 332.064	Negative charged surface: 204.183	Volume: 281.875
Hydrophobic surface: 475.162	Hydrophilic surface: 61.085

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.