MMsINC Database Search


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MMsINC code: MMs01228396

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O1CCOC(Oc2ccccc2)C1Oc1ccccc1

InChI:

InChI=1/C16H16O4/c1-3-7-13(8-4-1)19-15-16(18-12-11-17-15)20-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.793 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.47556	SlogP: 2.8434	Reactive groups: 0

Topological Properties
Globularity: 0.0679236	Sterimol/B1: 3.31497	Sterimol/B2: 3.3512	Sterimol/B3: 3.67317
Sterimol/B4: 6.18834	Sterimol/L: 15.8964

Surface and Volume Properties
Accessible surface: 513.418	Positive charged surface: 319.578	Negative charged surface: 193.84	Volume: 263
Hydrophobic surface: 488.394	Hydrophilic surface: 25.024

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.