MMsINC Database Search


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MMsINC code: MMs02252207

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O(C(C)c1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C15H15NO2/c1-12(13-8-4-2-5-9-13)18-15(17)16-14-10-6-3-7-11-14/h2-12H,1H3,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.827 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.7589	SlogP: 4.0918	Reactive groups: 0

Topological Properties
Globularity: 0.0551927	Sterimol/B1: 2.21189	Sterimol/B2: 2.44264	Sterimol/B3: 4.61067
Sterimol/B4: 6.0214	Sterimol/L: 15.9602

Surface and Volume Properties
Accessible surface: 488.328	Positive charged surface: 284.164	Negative charged surface: 204.165	Volume: 243.625
Hydrophobic surface: 417.489	Hydrophilic surface: 70.839

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.