MMsINC Database Search


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MMsINC code: MMs00442637

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(CCOC)c1ccc(cc1)C=O

InChI:

InChI=1/C10H12O3/c1-12-6-7-13-10-4-2-9(8-11)3-5-10/h2-5,8H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.52 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.58401	SlogP: 1.5243	Reactive groups: 1

Topological Properties
Globularity: 0.0286456	Sterimol/B1: 2.34571	Sterimol/B2: 3.25009	Sterimol/B3: 3.42867
Sterimol/B4: 4.13663	Sterimol/L: 13.9732

Surface and Volume Properties
Accessible surface: 402.431	Positive charged surface: 294.332	Negative charged surface: 108.099	Volume: 181.25
Hydrophobic surface: 326.15	Hydrophilic surface: 76.281

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.