MMsINC Database Search


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MMsINC code: MMs02692798

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C15H15NO2/c1-2-15(17)16-12-8-10-14(11-9-12)18-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9568 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.57881	SlogP: 3.8274	Reactive groups: 0

Topological Properties
Globularity: 0.0743499	Sterimol/B1: 2.67561	Sterimol/B2: 3.28563	Sterimol/B3: 4.35683
Sterimol/B4: 4.88991	Sterimol/L: 16.2352

Surface and Volume Properties
Accessible surface: 489.287	Positive charged surface: 303.274	Negative charged surface: 186.013	Volume: 242.125
Hydrophobic surface: 423.669	Hydrophilic surface: 65.618

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.