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MMsINC code: MMs03426492

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2763 kcal/mol

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

Topological Properties
Globularity: 0.26149	Sterimol/B1: 2.21422	Sterimol/B2: 2.605	Sterimol/B3: 6.10793
Sterimol/B4: 8.01483	Sterimol/L: 12.9772

Surface and Volume Properties
Accessible surface: 524.397	Positive charged surface: 352.073	Negative charged surface: 172.324	Volume: 277.5
Hydrophobic surface: 385.441	Hydrophilic surface: 138.956

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

MMs03426493
PUBCHEM-ZINC05880649