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MDPI-ZINC02038290

MMsINC code: MMs02176225

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

OC(=O)c1ccccc1C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9603 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.85864	SlogP: 2.5082	Reactive groups: 0

Topological Properties
Globularity: 0.205128	Sterimol/B1: 2.35093	Sterimol/B2: 4.75891	Sterimol/B3: 4.88844
Sterimol/B4: 5.07139	Sterimol/L: 9.60882

Surface and Volume Properties
Accessible surface: 355.61	Positive charged surface: 216.843	Negative charged surface: 138.767	Volume: 168
Hydrophobic surface: 234.564	Hydrophilic surface: 121.046

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

MMs02176226
MDPI-ZINC02038290