MMsINC Database Search


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MMsINC code: MMs02671414

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

OCc1cccc(C)c1N

InChI:

InChI=1/C8H11NO/c1-6-3-2-4-7(5-10)8(6)9/h2-4,10H,5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1999 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.03725	SlogP: 1.33592	Reactive groups: 0

Topological Properties
Globularity: 0.032286	Sterimol/B1: 2.37493	Sterimol/B2: 2.51241	Sterimol/B3: 3.31173
Sterimol/B4: 5.36176	Sterimol/L: 10.5249

Surface and Volume Properties
Accessible surface: 325.884	Positive charged surface: 217.013	Negative charged surface: 108.87	Volume: 142.625
Hydrophobic surface: 230.251	Hydrophilic surface: 95.633

Pharmacophoric Properties
Hydrogen bond donors: 2	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.