MMsINC Database Search


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

MMsINC code: MMs01976311

Type: Ionized
Formula: C₁₇H₁₁O₅-

SMILES:

O1c2c(cccc2)C(=O)C(OCC(=O)[O-])=C1c1ccccc1

InChI:

InChI=1/C17H12O5/c18-14(19)10-21-17-15(20)12-8-4-5-9-13(12)22-16(17)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0639 kcal/mol

Physical Properties
Molecular Weight: 295.27 g/mol	logS: -4.89119	SlogP: 1.397	Reactive groups: 1

Topological Properties
Globularity: 0.0790148	Sterimol/B1: 2.45402	Sterimol/B2: 3.34863	Sterimol/B3: 3.68684
Sterimol/B4: 8.06707	Sterimol/L: 13.9517

Surface and Volume Properties
Accessible surface: 504.256	Positive charged surface: 258.429	Negative charged surface: 245.827	Volume: 267.75
Hydrophobic surface: 383.592	Hydrophilic surface: 120.664

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01976310
IFLAB-ZINC00151090