MMsINC Database Search


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MMsINC code: MMs03392303

Type: Ionized
Formula: C₂₁H₁₇N₂O₅-

SMILES:

O=C1\C(=C(\NCCCC(=O)[O-])/c2ccccc2)\C(=O)N(C1=O)c1ccccc1

InChI:

InChI=1/C21H18N2O5/c24-16(25)12-7-13-22-18(14-8-3-1-4-9-14)17-19(26)21(28)23(20(17)27)15-10-5-2-6-11-15/h1-6,8-11,22H,7,12-13H2,(H,24,25)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0067 kcal/mol

Physical Properties
Molecular Weight: 377.376 g/mol	logS: -4.80426	SlogP: 0.6599	Reactive groups: 1

Topological Properties
Globularity: 0.0387077	Sterimol/B1: 2.57075	Sterimol/B2: 3.63092	Sterimol/B3: 3.69684
Sterimol/B4: 9.36198	Sterimol/L: 19.3213

Surface and Volume Properties
Accessible surface: 639.593	Positive charged surface: 354.004	Negative charged surface: 285.589	Volume: 347
Hydrophobic surface: 433.56	Hydrophilic surface: 206.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03392300
PUBCHEM-ZINC05801014