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PUBCHEM-ZINC02576360

MMsINC code: MMs02903618

Type: Ionized
Formula: C₂₁H₁₅N₂O₆-

SMILES:

O=C1N(C(CNC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(=O)[O-])C(=O)C=C1

InChI:

InChI=1/C21H16N2O6/c24-17-10-11-18(25)23(17)16(21(28)29)12-22-20(27)15-8-6-14(7-9-15)19(26)13-4-2-1-3-5-13/h1-11,16H,12H2,(H,22,27)(H,28,29)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7686 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.359 g/mol	logS: -4.96866	SlogP: -0.3091	Reactive groups: 1

Topological Properties
Globularity: 0.0790291	Sterimol/B1: 3.20971	Sterimol/B2: 3.46684	Sterimol/B3: 5.4159
Sterimol/B4: 7.24699	Sterimol/L: 17.4906

Surface and Volume Properties
Accessible surface: 634.08	Positive charged surface: 285.77	Negative charged surface: 348.31	Volume: 351.25
Hydrophobic surface: 414.005	Hydrophilic surface: 220.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02903617
PUBCHEM-ZINC02576360