MMsINC Database Search


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MMsINC code: MMs02610438

Type: Neutral
Formula: C₂₀H₁₄N₂O₄

SMILES:

O1c2cc(Oc3ncc(cn3)-c3ccc(OC)cc3)ccc2C=CC1=O

InChI:

InChI=1/C20H14N2O4/c1-24-16-6-2-13(3-7-16)15-11-21-20(22-12-15)25-17-8-4-14-5-9-19(23)26-18(14)10-17/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.746 kcal/mol

Physical Properties
Molecular Weight: 346.342 g/mol	logS: -6.53507	SlogP: 3.8767	Reactive groups: 0

Topological Properties
Globularity: 0.0417309	Sterimol/B1: 3.73943	Sterimol/B2: 4.19207	Sterimol/B3: 4.37476
Sterimol/B4: 5.06247	Sterimol/L: 19.7724

Surface and Volume Properties
Accessible surface: 594.913	Positive charged surface: 355.44	Negative charged surface: 227.243	Volume: 317.625
Hydrophobic surface: 491.612	Hydrophilic surface: 103.301

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.