MMsINC Database Search


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MMsINC code: MMs02262327

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

OCC(CN)(C)c1ccccc1

InChI:

InChI=1/C10H15NO/c1-10(7-11,8-12)9-5-3-2-4-6-9/h2-6,12H,7-8,11H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8877 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -0.98506	SlogP: 0.8953	Reactive groups: 0

Topological Properties
Globularity: 0.24022	Sterimol/B1: 2.20013	Sterimol/B2: 3.11859	Sterimol/B3: 4.89994
Sterimol/B4: 4.97822	Sterimol/L: 10.5542

Surface and Volume Properties
Accessible surface: 369.003	Positive charged surface: 259.387	Negative charged surface: 109.616	Volume: 179.125
Hydrophobic surface: 260.661	Hydrophilic surface: 108.342

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

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

MMs02262328
NCID-ZINC01611763