MMsINC Database Search


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MMsINC code: MMs02864026

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O=CC(CC)c1ccccc1

InChI:

InChI=1/C10H12O/c1-2-9(8-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3884 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.16945	SlogP: 2.3791	Reactive groups: 1

Topological Properties
Globularity: 0.157026	Sterimol/B1: 2.56837	Sterimol/B2: 3.66972	Sterimol/B3: 3.85218
Sterimol/B4: 4.94165	Sterimol/L: 11.029

Surface and Volume Properties
Accessible surface: 356.356	Positive charged surface: 209.607	Negative charged surface: 146.749	Volume: 163.125
Hydrophobic surface: 285.754	Hydrophilic surface: 70.602

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.