MMsINC Database Search


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MMsINC code: MMs01224250

Type: Ionized
Formula: C₂₁H₁₆NO₄-

SMILES:

O(C)c1ccccc1NC(=O)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H17NO4/c1-26-19-13-7-6-12-18(19)22-20(23)16-10-4-2-8-14(16)15-9-3-5-11-17(15)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)=83.5881 kcal/mol

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

Topological Properties
Globularity: 0.316831	Sterimol/B1: 2.41088	Sterimol/B2: 4.9377	Sterimol/B3: 6.97594
Sterimol/B4: 7.08416	Sterimol/L: 13.9539

Surface and Volume Properties
Accessible surface: 565.445	Positive charged surface: 316.005	Negative charged surface: 249.167	Volume: 327.25
Hydrophobic surface: 494.824	Hydrophilic surface: 70.621

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

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Parent related molecule:

MMs01224249
ENAMINE-ZINC00107154