MMsINC Database Search


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MMsINC code: MMs00023764

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C)c1ccccc1C(OCC)=O

InChI:

InChI=1/C10H12O3/c1-3-13-10(11)8-6-4-5-7-9(8)12-2/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9331 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -2.1442	SlogP: 1.8719	Reactive groups: 0

Topological Properties
Globularity: 0.021382	Sterimol/B1: 2.37748	Sterimol/B2: 2.37962	Sterimol/B3: 4.79767
Sterimol/B4: 5.00348	Sterimol/L: 12.0851

Surface and Volume Properties
Accessible surface: 398.932	Positive charged surface: 286.101	Negative charged surface: 112.831	Volume: 181.875
Hydrophobic surface: 339.52	Hydrophilic surface: 59.412

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.