MMsINC Database Search


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MMsINC code: MMs02435807

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O(C)c1cccc(CO)c1-c1c(cccc1OC)CO

InChI:

InChI=1/C16H18O4/c1-19-13-7-3-5-11(9-17)15(13)16-12(10-18)6-4-8-14(16)20-2/h3-8,17-18H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4012 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -3.45406	SlogP: 2.8882	Reactive groups: 0

Topological Properties
Globularity: 0.656579	Sterimol/B1: 2.15251	Sterimol/B2: 2.72521	Sterimol/B3: 6.65928
Sterimol/B4: 7.00776	Sterimol/L: 11.7132

Surface and Volume Properties
Accessible surface: 503.24	Positive charged surface: 376.599	Negative charged surface: 126.642	Volume: 270
Hydrophobic surface: 391.598	Hydrophilic surface: 111.642

Pharmacophoric Properties
Hydrogen bond donors: 2	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.