MMsINC Database Search


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MMsINC code: MMs02997039

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O(c1ccc(OCCO)cc1)c1ccccc1

InChI:

InChI=1/C14H14O3/c15-10-11-16-12-6-8-14(9-7-12)17-13-4-2-1-3-5-13/h1-9,15H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1631 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -3.01543	SlogP: 2.85	Reactive groups: 0

Topological Properties
Globularity: 0.0640597	Sterimol/B1: 2.70507	Sterimol/B2: 3.28609	Sterimol/B3: 4.05848
Sterimol/B4: 4.87622	Sterimol/L: 16.0614

Surface and Volume Properties
Accessible surface: 473.263	Positive charged surface: 303.461	Negative charged surface: 169.802	Volume: 228.5
Hydrophobic surface: 414.721	Hydrophilic surface: 58.542

Pharmacophoric Properties
Hydrogen bond donors: 1	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.