MMsINC Database Search


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MMsINC code: MMs00007937

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(CC(OC)=O)c1ccccc1

InChI:

InChI=1/C9H10O3/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8571 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.84343	SlogP: 1.2384	Reactive groups: 1

Topological Properties
Globularity: 0.0135964	Sterimol/B1: 2.37545	Sterimol/B2: 2.37573	Sterimol/B3: 3.79069
Sterimol/B4: 3.92341	Sterimol/L: 13.4901

Surface and Volume Properties
Accessible surface: 381.422	Positive charged surface: 250.331	Negative charged surface: 131.091	Volume: 162.625
Hydrophobic surface: 324.98	Hydrophilic surface: 56.442

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.