MMsINC Database Search


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MMsINC code: MMs02339612

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O(C)c1ccc(cc1NC(=O)C)-c1ccccc1

InChI:

InChI=1/C15H15NO2/c1-11(17)16-14-10-13(8-9-15(14)18-2)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4106 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -4.07109	SlogP: 3.3206	Reactive groups: 0

Topological Properties
Globularity: 0.0158468	Sterimol/B1: 2.34429	Sterimol/B2: 2.3973	Sterimol/B3: 2.5248
Sterimol/B4: 8.33511	Sterimol/L: 13.4924

Surface and Volume Properties
Accessible surface: 476.567	Positive charged surface: 293.297	Negative charged surface: 172.14	Volume: 243.375
Hydrophobic surface: 425.759	Hydrophilic surface: 50.808

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.