MMsINC Database Search


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MMsINC code: MMs02300168

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

OC(C(=O)C)(C)c1ccccc1

InChI:

InChI=1/C10H12O2/c1-8(11)10(2,12)9-6-4-3-5-7-9/h3-7,12H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7098 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.82182	SlogP: 1.7946	Reactive groups: 0

Topological Properties
Globularity: 0.18772	Sterimol/B1: 2.54726	Sterimol/B2: 3.24531	Sterimol/B3: 3.87502
Sterimol/B4: 4.80388	Sterimol/L: 11.0919

Surface and Volume Properties
Accessible surface: 355.21	Positive charged surface: 199.522	Negative charged surface: 155.687	Volume: 170.75
Hydrophobic surface: 281.136	Hydrophilic surface: 74.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.