MMsINC Database Search


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MMsINC code: MMs03215630

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

Oc1cc(cc(C)c1N)C

InChI:

InChI=1/C8H11NO/c1-5-3-6(2)8(9)7(10)4-5/h3-4,10H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9541 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.3782	SlogP: 1.59124	Reactive groups: 0

Topological Properties
Globularity: 0.0395319	Sterimol/B1: 2.50393	Sterimol/B2: 2.57168	Sterimol/B3: 3.83771
Sterimol/B4: 5.06469	Sterimol/L: 9.53738

Surface and Volume Properties
Accessible surface: 331.784	Positive charged surface: 219.684	Negative charged surface: 112.1	Volume: 145.25
Hydrophobic surface: 237.551	Hydrophilic surface: 94.233

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.