MMsINC Database Search


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

MMsINC code: MMs00556082

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

O1C(=Nc2c(cccc2)C1=O)\C=C\c1ccccc1OC(=O)C

InChI:

InChI=1/C18H13NO4/c1-12(20)22-16-9-5-2-6-13(16)10-11-17-19-15-8-4-3-7-14(15)18(21)23-17/h2-11H,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8513 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -5.3745	SlogP: 3.5257	Reactive groups: 0

Topological Properties
Globularity: 0.0199038	Sterimol/B1: 1.969	Sterimol/B2: 2.92174	Sterimol/B3: 3.65466
Sterimol/B4: 8.88837	Sterimol/L: 16.0584

Surface and Volume Properties
Accessible surface: 553.648	Positive charged surface: 285.636	Negative charged surface: 268.012	Volume: 284.25
Hydrophobic surface: 438.162	Hydrophilic surface: 115.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.