MMsINC Database Search


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

MMsINC code: MMs00493066

Type: Neutral
Formula: C₁₈H₁₃NO₆

SMILES:

O1c2cc(OC)ccc2C=C(C(=O)Nc2cc(ccc2)C(O)=O)C1=O

InChI:

InChI=1/C18H13NO6/c1-24-13-6-5-10-8-14(18(23)25-15(10)9-13)16(20)19-12-4-2-3-11(7-12)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.579 kcal/mol

Physical Properties
Molecular Weight: 339.303 g/mol	logS: -4.7968	SlogP: 2.3345	Reactive groups: 0

Topological Properties
Globularity: 0.0102885	Sterimol/B1: 2.75341	Sterimol/B2: 2.7581	Sterimol/B3: 4.16897
Sterimol/B4: 4.85614	Sterimol/L: 18.8884

Surface and Volume Properties
Accessible surface: 567.632	Positive charged surface: 332.059	Negative charged surface: 235.573	Volume: 297.25
Hydrophobic surface: 371.106	Hydrophilic surface: 196.526

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00493067
CHEMBLOCK-ZINC00064297