MMsINC Database Search


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

MMsINC code: MMs00831645

Type: Ionized
Formula: C₁₇H₁₂FO₄-

SMILES:

Fc1cc(ccc1)COc1cc2c(oc(C)c2C(=O)[O-])cc1

InChI:

InChI=1/C17H13FO4/c1-10-16(17(19)20)14-8-13(5-6-15(14)22-10)21-9-11-3-2-4-12(18)7-11/h2-8H,9H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2025 kcal/mol

Physical Properties
Molecular Weight: 299.277 g/mol	logS: -5.48671	SlogP: 3.08922	Reactive groups: 0

Topological Properties
Globularity: 0.035351	Sterimol/B1: 3.2759	Sterimol/B2: 3.38464	Sterimol/B3: 4.73013
Sterimol/B4: 4.75621	Sterimol/L: 16.5757

Surface and Volume Properties
Accessible surface: 526.63	Positive charged surface: 258.722	Negative charged surface: 262.575	Volume: 267
Hydrophobic surface: 424.829	Hydrophilic surface: 101.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00831644
CHEMDIV-ZINC00086268