MMsINC Database Search


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MMsINC code: MMs00478399

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O(C)c1ccc(OCc2ccccc2)cc1C(O)C(O)=O

InChI:

InChI=1/C16H16O5/c1-20-14-8-7-12(9-13(14)15(17)16(18)19)21-10-11-5-3-2-4-6-11/h2-9,15,17H,10H2,1H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2235 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -3.0204	SlogP: 2.7541	Reactive groups: 0

Topological Properties
Globularity: 0.0738658	Sterimol/B1: 2.14727	Sterimol/B2: 3.50641	Sterimol/B3: 3.65149
Sterimol/B4: 7.49856	Sterimol/L: 15.7445

Surface and Volume Properties
Accessible surface: 539.676	Positive charged surface: 335.08	Negative charged surface: 204.596	Volume: 269.125
Hydrophobic surface: 399.922	Hydrophilic surface: 139.754

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00478400
AURORAFEINCHEMIE-ZINC06666077