MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02370222

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)CC(=O)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.92 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.61576	SlogP: 2.73677	Reactive groups: 0

Topological Properties
Globularity: 0.0852014	Sterimol/B1: 2.16558	Sterimol/B2: 3.21438	Sterimol/B3: 4.17747
Sterimol/B4: 9.67676	Sterimol/L: 15.643

Surface and Volume Properties
Accessible surface: 570.169	Positive charged surface: 355.408	Negative charged surface: 214.761	Volume: 283.25
Hydrophobic surface: 418.928	Hydrophilic surface: 151.241

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02370223
NCID-ZINC01767539