MMsINC Database Search


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MMsINC code: MMs00044602

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C)c1c(O)c(ccc1OCc1ccccc1)C(=O)C

InChI:

InChI=1/C16H16O4/c1-11(17)13-8-9-14(16(19-2)15(13)18)20-10-12-6-4-3-5-7-12/h3-9,18H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7945 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.20386	SlogP: 3.4488	Reactive groups: 0

Topological Properties
Globularity: 0.0655913	Sterimol/B1: 2.23165	Sterimol/B2: 3.31491	Sterimol/B3: 3.92159
Sterimol/B4: 7.24056	Sterimol/L: 16.251

Surface and Volume Properties
Accessible surface: 524.129	Positive charged surface: 335.083	Negative charged surface: 189.046	Volume: 264.75
Hydrophobic surface: 437.763	Hydrophilic surface: 86.366

Pharmacophoric Properties
Hydrogen bond donors: 1	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.