MMsINC Database Search


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MMsINC code: MMs00183429

Type: Neutral
Formula: C₂₂H₁₂N₂O₄

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1cc(ccc1)C=1OC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C22H12N2O4/c25-21-15-8-1-3-10-17(15)23-19(27-21)13-6-5-7-14(12-13)20-24-18-11-4-2-9-16(18)22(26)28-20/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0213 kcal/mol

Physical Properties
Molecular Weight: 368.348 g/mol	logS: -7.64544	SlogP: 4.184	Reactive groups: 0

Topological Properties
Globularity: 0.00529817	Sterimol/B1: 2.85389	Sterimol/B2: 2.88022	Sterimol/B3: 3.44041
Sterimol/B4: 6.69881	Sterimol/L: 19.2906

Surface and Volume Properties
Accessible surface: 612.242	Positive charged surface: 316.306	Negative charged surface: 295.935	Volume: 328.375
Hydrophobic surface: 470.595	Hydrophilic surface: 141.647

Pharmacophoric Properties
Hydrogen bond donors: 0	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.