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MMsINC code: MMs03426489

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1c2cc(ccc2OC1)C(CC(O)=O)c1ccccc1OC

InChI:

InChI=1/C17H16O5/c1-20-14-5-3-2-4-12(14)13(9-17(18)19)11-6-7-15-16(8-11)22-10-21-15/h2-8,13H,9-10H2,1H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5283 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -2.94561	SlogP: 3.0305	Reactive groups: 0

Topological Properties
Globularity: 0.318078	Sterimol/B1: 2.55694	Sterimol/B2: 3.12689	Sterimol/B3: 7.13877
Sterimol/B4: 7.79626	Sterimol/L: 12.9661

Surface and Volume Properties
Accessible surface: 525.941	Positive charged surface: 358.634	Negative charged surface: 167.307	Volume: 276.75
Hydrophobic surface: 381.137	Hydrophilic surface: 144.804

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03426490
PUBCHEM-ZINC05880638