MMsINC Database Search


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MMsINC code: MMs00620212

Type: Ionized
Formula: C₂₁H₁₆NO₄-

SMILES:

O(C)c1cc(NC(=O)c2ccccc2-c2ccccc2C(=O)[O-])ccc1

InChI:

InChI=1/C21H17NO4/c1-26-15-8-6-7-14(13-15)22-20(23)18-11-4-2-9-16(18)17-10-3-5-12-19(17)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0016 kcal/mol

Physical Properties
Molecular Weight: 346.362 g/mol	logS: -6.06148	SlogP: 2.978	Reactive groups: 0

Topological Properties
Globularity: 0.16644	Sterimol/B1: 3.44048	Sterimol/B2: 5.14437	Sterimol/B3: 5.82404
Sterimol/B4: 6.71847	Sterimol/L: 15.1732

Surface and Volume Properties
Accessible surface: 578.639	Positive charged surface: 325.975	Negative charged surface: 252.39	Volume: 327.5
Hydrophobic surface: 489.415	Hydrophilic surface: 89.224

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00620211
CHEMBRIDGE-ZINC00454693