MMsINC Database Search


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MMsINC code: MMs00020689

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C)c1cc(OC)ccc1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H16O4/c1-18-12-6-4-11(5-7-12)16(17)14-9-8-13(19-2)10-15(14)20-3/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4773 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.60883	SlogP: 2.9434	Reactive groups: 0

Topological Properties
Globularity: 0.176571	Sterimol/B1: 2.16176	Sterimol/B2: 2.80512	Sterimol/B3: 6.58741
Sterimol/B4: 6.5876	Sterimol/L: 15.3177

Surface and Volume Properties
Accessible surface: 516.249	Positive charged surface: 372.101	Negative charged surface: 144.147	Volume: 263.375
Hydrophobic surface: 460.575	Hydrophilic surface: 55.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.