MMsINC Database Search


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

MMsINC code: MMs02430686

Type: Ionized
Formula: C₂₁H₁₀O₇-2

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1ccc(cc1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C21H12O7/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)13-4-1-10(20(24)25)7-16(13)21(26)27/h1-9,22H,(H,24,25)(H,26,27)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4569 kcal/mol

Physical Properties
Molecular Weight: 374.304 g/mol	logS: -5.8259	SlogP: 0.15359	Reactive groups: 1

Topological Properties
Globularity: 0.14426	Sterimol/B1: 2.47117	Sterimol/B2: 4.31032	Sterimol/B3: 6.45206
Sterimol/B4: 8.35481	Sterimol/L: 14.618

Surface and Volume Properties
Accessible surface: 561.212	Positive charged surface: 246.596	Negative charged surface: 312.495	Volume: 318.25
Hydrophobic surface: 300.747	Hydrophilic surface: 260.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs02430685
NCID-ZINC05030658