MMsINC Database Search


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MMsINC code: MMs00920321

Type: Neutral
Formula: C₁₈H₁₄N₂O₅

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C18H14N2O5/c1-24-18(23)11-6-2-4-8-13(11)19-17(22)14-10-16(25-20-14)12-7-3-5-9-15(12)21/h2-10,21H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.248 kcal/mol

Physical Properties
Molecular Weight: 338.319 g/mol	logS: -4.5691	SlogP: 3.0861	Reactive groups: 0

Topological Properties
Globularity: 0.0103681	Sterimol/B1: 1.969	Sterimol/B2: 2.49163	Sterimol/B3: 2.96368
Sterimol/B4: 8.99297	Sterimol/L: 17.5287

Surface and Volume Properties
Accessible surface: 586.352	Positive charged surface: 351.506	Negative charged surface: 234.846	Volume: 301.25
Hydrophobic surface: 447.827	Hydrophilic surface: 138.525

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.