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MMsINC code: MMs00839729

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1c2cc(ccc2OC1)C(CC(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H16O5/c1-20-13-5-2-11(3-6-13)14(9-17(18)19)12-4-7-15-16(8-12)22-10-21-15/h2-8,14H,9-10H2,1H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2318 kcal/mol

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

Topological Properties
Globularity: 0.144523	Sterimol/B1: 3.53617	Sterimol/B2: 3.95397	Sterimol/B3: 4.37104
Sterimol/B4: 7.61448	Sterimol/L: 15.0492

Surface and Volume Properties
Accessible surface: 524.491	Positive charged surface: 356.543	Negative charged surface: 167.948	Volume: 275.75
Hydrophobic surface: 372.623	Hydrophilic surface: 151.868

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

MMs00839730
CHEMDIV-ZINC00206550