MMsINC Database Search


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MMsINC code: MMs02312774

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(CC(OCc1ccccc1)=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H16O4/c1-18-14-7-9-15(10-8-14)19-12-16(17)20-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.987 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.66171	SlogP: 3.0838	Reactive groups: 1

Topological Properties
Globularity: 0.0351138	Sterimol/B1: 1.969	Sterimol/B2: 3.61757	Sterimol/B3: 3.61826
Sterimol/B4: 6.29319	Sterimol/L: 18.2297

Surface and Volume Properties
Accessible surface: 549.602	Positive charged surface: 349.025	Negative charged surface: 200.577	Volume: 268.375
Hydrophobic surface: 483.175	Hydrophilic surface: 66.427

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.