MMsINC Database Search


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MMsINC code: MMs02823821

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C(=O)C)c1ccc(cc1OC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9782 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -2.2627	SlogP: 1.92892	Reactive groups: 0

Topological Properties
Globularity: 0.0503746	Sterimol/B1: 2.85972	Sterimol/B2: 2.91993	Sterimol/B3: 3.67698
Sterimol/B4: 5.86077	Sterimol/L: 11.8163

Surface and Volume Properties
Accessible surface: 398.537	Positive charged surface: 263.724	Negative charged surface: 134.813	Volume: 179
Hydrophobic surface: 354.75	Hydrophilic surface: 43.787

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.