MMsINC Database Search


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MMsINC code: MMs00008202

Type: Neutral
Formula: C₈H₁₀O

SMILES:

OC(C)c1ccccc1

InChI:

InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9287 kcal/mol

Physical Properties
Molecular Weight: 122.167 g/mol	logS: -1.48311	SlogP: 1.8354	Reactive groups: 0

Topological Properties
Globularity: 0.11636	Sterimol/B1: 2.05847	Sterimol/B2: 3.37769	Sterimol/B3: 3.85149
Sterimol/B4: 4.0296	Sterimol/L: 10.0378

Surface and Volume Properties
Accessible surface: 311.046	Positive charged surface: 183.932	Negative charged surface: 127.114	Volume: 134.375
Hydrophobic surface: 246.487	Hydrophilic surface: 64.559

Pharmacophoric Properties
Hydrogen bond donors: 1	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.