MMsINC Database Search


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MMsINC code: MMs00189524

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

Oc1cc(C)c(NC(=O)C)c(c1)C

InChI:

InChI=1/C10H13NO2/c1-6-4-9(13)5-7(2)10(6)11-8(3)12/h4-5,13H,1-3H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6761 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.55332	SlogP: 1.96744	Reactive groups: 0

Topological Properties
Globularity: 0.0863474	Sterimol/B1: 2.16352	Sterimol/B2: 2.51838	Sterimol/B3: 3.63386
Sterimol/B4: 7.24728	Sterimol/L: 11.5271

Surface and Volume Properties
Accessible surface: 388.692	Positive charged surface: 240.586	Negative charged surface: 148.105	Volume: 180.875
Hydrophobic surface: 296.589	Hydrophilic surface: 92.103

Pharmacophoric Properties
Hydrogen bond donors: 2	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.