MMsINC Database Search


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MMsINC code: MMs00000691

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(O)c1ccccc1

InChI:

InChI=1/C16H18O4/c1-18-13-9-12(10-14(19-2)16(13)20-3)15(17)11-7-5-4-6-8-11/h4-10,15,17H,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.049 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -3.07494	SlogP: 2.8896	Reactive groups: 0

Topological Properties
Globularity: 0.215857	Sterimol/B1: 2.28992	Sterimol/B2: 3.85302	Sterimol/B3: 4.38387
Sterimol/B4: 9.52956	Sterimol/L: 12.9134

Surface and Volume Properties
Accessible surface: 516.041	Positive charged surface: 376.958	Negative charged surface: 139.083	Volume: 268.875
Hydrophobic surface: 457.119	Hydrophilic surface: 58.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.