MMsINC Database Search


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

MMsINC code: MMs02430664

Type: Ionized
Formula: C₂₀H₁₁O₅-

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C20H12O5/c21-13-4-6-15-17(9-13)25-18-10-14(22)5-7-16(18)19(15)11-2-1-3-12(8-11)20(23)24/h1-10,21H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2943 kcal/mol

Physical Properties
Molecular Weight: 331.303 g/mol	logS: -5.59605	SlogP: 1.79009	Reactive groups: 1

Topological Properties
Globularity: 0.140596	Sterimol/B1: 2.48385	Sterimol/B2: 4.46054	Sterimol/B3: 6.55243
Sterimol/B4: 8.29468	Sterimol/L: 13.8097

Surface and Volume Properties
Accessible surface: 535.322	Positive charged surface: 261.915	Negative charged surface: 269.116	Volume: 296
Hydrophobic surface: 348.528	Hydrophilic surface: 186.794

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02430663
NCID-ZINC05030626