MMsINC Database Search


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MMsINC code: MMs02984612

Type: Ionized
Formula: C₁₇H₁₅N₂O₆-

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])CC(\N=C\c1ccccc1O)C(=O)[O-]

InChI:

InChI=1/C17H16N2O6/c1-25-16-7-6-11(9-14(16)19(23)24)8-13(17(21)22)18-10-12-4-2-3-5-15(12)20/h2-7,9-10,13,20H,8H2,1H3,(H,21,22)/p-1/b18-10+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3684 kcal/mol

Physical Properties
Molecular Weight: 343.315 g/mol	logS: -4.05008	SlogP: 1.08907	Reactive groups: 0

Topological Properties
Globularity: 0.114285	Sterimol/B1: 2.1101	Sterimol/B2: 3.66136	Sterimol/B3: 4.15811
Sterimol/B4: 9.39719	Sterimol/L: 15.0792

Surface and Volume Properties
Accessible surface: 584.627	Positive charged surface: 302.436	Negative charged surface: 282.19	Volume: 304.625
Hydrophobic surface: 387.679	Hydrophilic surface: 196.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02984611
PUBCHEM-ZINC03040432