MMsINC Database Search


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MMsINC code: MMs01338711

Type: Ionized
Formula: C₂₁H₁₅N₂O₅-

SMILES:

o1c2c(cc1-c1nn(c(c1)C(OCC)=O)-c1cc(ccc1)C(=O)[O-])cccc2

InChI:

InChI=1/C21H16N2O5/c1-2-27-21(26)17-12-16(19-11-13-6-3-4-9-18(13)28-19)22-23(17)15-8-5-7-14(10-15)20(24)25/h3-12H,2H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1155 kcal/mol

Physical Properties
Molecular Weight: 375.36 g/mol	logS: -6.43981	SlogP: 2.8257	Reactive groups: 0

Topological Properties
Globularity: 0.0363427	Sterimol/B1: 2.47941	Sterimol/B2: 3.03695	Sterimol/B3: 4.71965
Sterimol/B4: 9.37796	Sterimol/L: 16.9517

Surface and Volume Properties
Accessible surface: 636.546	Positive charged surface: 321.885	Negative charged surface: 308.846	Volume: 341.75
Hydrophobic surface: 458.486	Hydrophilic surface: 178.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01338710
ENAMINE-ZINC03264399