MMsINC Database Search


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MMsINC code: MMs00007324

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

O(CC(O)C)c1ccccc1

InChI:

InChI=1/C9H12O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7146 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.55993	SlogP: 1.4462	Reactive groups: 0

Topological Properties
Globularity: 0.0481325	Sterimol/B1: 2.35235	Sterimol/B2: 3.33124	Sterimol/B3: 3.40889
Sterimol/B4: 4.37391	Sterimol/L: 12.3545

Surface and Volume Properties
Accessible surface: 365.34	Positive charged surface: 230.481	Negative charged surface: 134.859	Volume: 159.625
Hydrophobic surface: 290.401	Hydrophilic surface: 74.939

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.