MMsINC Database Search


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MMsINC code: MMs00585198

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O(C)c1cc(ccc1OC)CC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C16H16O5/c1-20-15-6-3-10(8-16(15)21-2)7-13(18)12-5-4-11(17)9-14(12)19/h3-6,8-9,17,19H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1819 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -2.89602	SlogP: 2.54037	Reactive groups: 0

Topological Properties
Globularity: 0.0867594	Sterimol/B1: 2.24322	Sterimol/B2: 3.88301	Sterimol/B3: 4.06151
Sterimol/B4: 7.28852	Sterimol/L: 16.7796

Surface and Volume Properties
Accessible surface: 536.053	Positive charged surface: 383.474	Negative charged surface: 152.579	Volume: 269.625
Hydrophobic surface: 402.792	Hydrophilic surface: 133.261

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.