MMsINC Database Search


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MMsINC code: MMs03494060

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O(C)c1ccc(cc1)C(O)C(O)c1ccc(OC)cc1

InChI:

InChI=1/C16H18O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15-18H,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.89 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -2.82202	SlogP: 2.6618	Reactive groups: 0

Topological Properties
Globularity: 0.0271933	Sterimol/B1: 2.24695	Sterimol/B2: 2.91378	Sterimol/B3: 3.51297
Sterimol/B4: 5.03586	Sterimol/L: 18.1153

Surface and Volume Properties
Accessible surface: 515.697	Positive charged surface: 343.736	Negative charged surface: 171.961	Volume: 267.375
Hydrophobic surface: 437.797	Hydrophilic surface: 77.9

Pharmacophoric Properties
Hydrogen bond donors: 2	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.