MMsINC Database Search


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MMsINC code: MMs02698657

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O(C(=O)c1cnc(nc1C)-c1ccccc1)c1ccc(cc1OC)C=O

InChI:

InChI=1/C20H16N2O4/c1-13-16(11-21-19(22-13)15-6-4-3-5-7-15)20(24)26-17-9-8-14(12-23)10-18(17)25-2/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.491 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -5.45734	SlogP: 3.49232	Reactive groups: 1

Topological Properties
Globularity: 0.077344	Sterimol/B1: 2.31259	Sterimol/B2: 2.4325	Sterimol/B3: 5.56896
Sterimol/B4: 6.61196	Sterimol/L: 19.57

Surface and Volume Properties
Accessible surface: 618.225	Positive charged surface: 402.186	Negative charged surface: 210.754	Volume: 324.625
Hydrophobic surface: 517.383	Hydrophilic surface: 100.842

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.