MMsINC Database Search


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MMsINC code: MMs02862386

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

O(C(CO)C)c1ccccc1

InChI:

InChI=1/C9H12O2/c1-8(7-10)11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3148 kcal/mol

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

Topological Properties
Globularity: 0.0838901	Sterimol/B1: 2.29884	Sterimol/B2: 2.54009	Sterimol/B3: 3.94879
Sterimol/B4: 5.04885	Sterimol/L: 11.5127

Surface and Volume Properties
Accessible surface: 361.829	Positive charged surface: 241.172	Negative charged surface: 120.657	Volume: 159.75
Hydrophobic surface: 289.805	Hydrophilic surface: 72.024

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.