MMsINC Database Search


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MMsINC code: MMs03034096

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O(C)c1cc(O)c(cc1)C(=O)CCc1cc(O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8151 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -2.36561	SlogP: 2.62747	Reactive groups: 0

Topological Properties
Globularity: 0.0591131	Sterimol/B1: 1.969	Sterimol/B2: 3.86146	Sterimol/B3: 3.89035
Sterimol/B4: 7.03723	Sterimol/L: 16.8797

Surface and Volume Properties
Accessible surface: 537.489	Positive charged surface: 358.06	Negative charged surface: 179.429	Volume: 269.125
Hydrophobic surface: 359.707	Hydrophilic surface: 177.782

Pharmacophoric Properties
Hydrogen bond donors: 3	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.