MMsINC Database Search


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MMsINC code: MMs00935113

Type: Neutral
Formula: C₂₀H₁₄N₂O₄

SMILES:

O1c2c(C=C(c3[nH]c4cc(ccc4n3)C(O)=O)C1=O)cccc2CC=C

InChI:

InChI=1/C20H14N2O4/c1-2-4-11-5-3-6-12-9-14(20(25)26-17(11)12)18-21-15-8-7-13(19(23)24)10-16(15)22-18/h2-3,5-10H,1,4H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6523 kcal/mol

Physical Properties
Molecular Weight: 346.342 g/mol	logS: -5.92757	SlogP: 3.44917	Reactive groups: 0

Topological Properties
Globularity: 0.0187677	Sterimol/B1: 2.097	Sterimol/B2: 2.45044	Sterimol/B3: 4.19734
Sterimol/B4: 7.18517	Sterimol/L: 19.1512

Surface and Volume Properties
Accessible surface: 592.085	Positive charged surface: 330.314	Negative charged surface: 261.771	Volume: 315.875
Hydrophobic surface: 369.829	Hydrophilic surface: 222.256

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00935114
CHEMDIV-ZINC04370968