MMsINC Database Search


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MMsINC code: MMs02356857

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)Cc1nc(ccc1)C)CC

InChI:

InChI=1/C10H13NO2/c1-3-13-10(12)7-9-6-4-5-8(2)11-9/h4-6H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9141 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.36346	SlogP: 1.49559	Reactive groups: 1

Topological Properties
Globularity: 0.0480007	Sterimol/B1: 2.94371	Sterimol/B2: 3.42618	Sterimol/B3: 4.01703
Sterimol/B4: 4.63124	Sterimol/L: 13.1756

Surface and Volume Properties
Accessible surface: 417.83	Positive charged surface: 285.331	Negative charged surface: 132.499	Volume: 183.875
Hydrophobic surface: 353.713	Hydrophilic surface: 64.117

Pharmacophoric Properties
Hydrogen bond donors: 0	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.