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MMsINC code: MMs01712452

Type: Neutral
Formula: C₂₁H₁₆N₂O₅

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(O)=O)/C(/CC2)=C/c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H16N2O5/c1-28-21(27)13-4-2-12(3-5-13)10-14-8-9-23-18(14)22-17-11-15(20(25)26)6-7-16(17)19(23)24/h2-7,10-11H,8-9H2,1H3,(H,25,26)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2651 kcal/mol

Physical Properties
Molecular Weight: 376.368 g/mol	logS: -4.75066	SlogP: 3.1445	Reactive groups: 0

Topological Properties
Globularity: 0.0139726	Sterimol/B1: 2.63901	Sterimol/B2: 3.13052	Sterimol/B3: 4.26597
Sterimol/B4: 5.92808	Sterimol/L: 20.7039

Surface and Volume Properties
Accessible surface: 627.862	Positive charged surface: 394.87	Negative charged surface: 232.992	Volume: 337.5
Hydrophobic surface: 434.132	Hydrophilic surface: 193.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01712453
ENAMINE-ZINC06913941