MMsINC Database Search


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MMsINC code: MMs01386345

Type: Neutral
Formula: C₂₀H₁₄N₂O₄

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C20H14N2O4/c23-18(15-10-21-16-7-3-1-6-13(15)16)11-26-20(25)14-9-19(24)22-17-8-4-2-5-12(14)17/h1-10,21H,11H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9096 kcal/mol

Physical Properties
Molecular Weight: 346.342 g/mol	logS: -5.0221	SlogP: 2.9295	Reactive groups: 0

Topological Properties
Globularity: 0.00269082	Sterimol/B1: 2.15746	Sterimol/B2: 2.58887	Sterimol/B3: 3.31728
Sterimol/B4: 6.8724	Sterimol/L: 17.386

Surface and Volume Properties
Accessible surface: 578.247	Positive charged surface: 297.205	Negative charged surface: 275.478	Volume: 315.5
Hydrophobic surface: 398.538	Hydrophilic surface: 179.709

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.