MMsINC Database Search


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MMsINC code: MMs02825719

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O=CC(C)c1ccc(cc1)C

InChI:

InChI=1/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9811 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.12815	SlogP: 2.29742	Reactive groups: 1

Topological Properties
Globularity: 0.125137	Sterimol/B1: 3.41593	Sterimol/B2: 3.52595	Sterimol/B3: 3.88219
Sterimol/B4: 4.06829	Sterimol/L: 10.8896

Surface and Volume Properties
Accessible surface: 357.058	Positive charged surface: 210.897	Negative charged surface: 146.161	Volume: 164
Hydrophobic surface: 281.45	Hydrophilic surface: 75.608

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.