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MMsINC code: MMs01062037

Type: Ionized
Formula: C₁₉H₁₃N₂O₅-

SMILES:

O1c2c(C=C(c3[nH]c4cc(ccc4n3)C(=O)[O-])C1=O)cccc2OCC

InChI:

InChI=1/C19H14N2O5/c1-2-25-15-5-3-4-10-8-12(19(24)26-16(10)15)17-20-13-7-6-11(18(22)23)9-14(13)21-17/h3-9H,2H2,1H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6458 kcal/mol

Physical Properties
Molecular Weight: 349.322 g/mol	logS: -5.40745	SlogP: 1.7847	Reactive groups: 0

Topological Properties
Globularity: 0.003562	Sterimol/B1: 2.10049	Sterimol/B2: 2.38207	Sterimol/B3: 2.385
Sterimol/B4: 7.63272	Sterimol/L: 19.2611

Surface and Volume Properties
Accessible surface: 599.148	Positive charged surface: 328.84	Negative charged surface: 270.308	Volume: 312.25
Hydrophobic surface: 399.669	Hydrophilic surface: 199.479

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01062036
CHEMDIV-ZINC06917836