MMsINC Database Search


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

MMsINC code: MMs01879028

Type: Ionized
Formula: C₂₁H₁₃O₆-

SMILES:

O1c2c(C(=O)c3c1cccc3)c(O)cc(OCc1ccc(cc1)C(=O)[O-])c2

InChI:

InChI=1/C21H14O6/c22-16-9-14(26-11-12-5-7-13(8-6-12)21(24)25)10-18-19(16)20(23)15-3-1-2-4-17(15)27-18/h1-10,22H,11H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8765 kcal/mol

Physical Properties
Molecular Weight: 361.329 g/mol	logS: -5.69282	SlogP: 2.9378	Reactive groups: 0

Topological Properties
Globularity: 0.0300297	Sterimol/B1: 3.60167	Sterimol/B2: 3.6515	Sterimol/B3: 3.88096
Sterimol/B4: 6.06657	Sterimol/L: 19.7324

Surface and Volume Properties
Accessible surface: 594.467	Positive charged surface: 303.141	Negative charged surface: 291.326	Volume: 319.75
Hydrophobic surface: 431.967	Hydrophilic surface: 162.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01879027
IBS-ZINC04083922