MMsINC Database Search


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MMsINC code: MMs03215169

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

OC1CC(Nc2c1cccc2)C

InChI:

InChI=1/C10H13NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-5,7,10-12H,6H2,1H3/t7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9307 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.63018	SlogP: 2.0196	Reactive groups: 0

Topological Properties
Globularity: 0.0603746	Sterimol/B1: 2.82493	Sterimol/B2: 3.00845	Sterimol/B3: 3.58825
Sterimol/B4: 5.22959	Sterimol/L: 11.1831

Surface and Volume Properties
Accessible surface: 356.013	Positive charged surface: 235.367	Negative charged surface: 120.646	Volume: 169.5
Hydrophobic surface: 276.306	Hydrophilic surface: 79.707

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.