MMsINC Database Search


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MMsINC code: MMs00429152

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

O(CC(C)C)c1ccc(N)cc1

InChI:

InChI=1/C10H15NO/c1-8(2)7-12-10-5-3-9(11)4-6-10/h3-6,8H,7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4515 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.88689	SlogP: 2.3036	Reactive groups: 0

Topological Properties
Globularity: 0.0409039	Sterimol/B1: 2.45155	Sterimol/B2: 2.77887	Sterimol/B3: 3.56661
Sterimol/B4: 4.80387	Sterimol/L: 13.1741

Surface and Volume Properties
Accessible surface: 391.167	Positive charged surface: 273.136	Negative charged surface: 118.03	Volume: 179.875
Hydrophobic surface: 283.928	Hydrophilic surface: 107.239

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.