MMsINC Database Search


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MMsINC code: MMs00106371

Type: Ionized
Formula: C₂₁H₁₆NO₄-

SMILES:

O(c1cc(ccc1)C)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C21H17NO4/c1-14-5-4-6-17(13-14)26-16-11-9-15(10-12-16)22-20(23)18-7-2-3-8-19(18)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)=66.1774 kcal/mol

Physical Properties
Molecular Weight: 346.362 g/mol	logS: -5.84135	SlogP: 3.40312	Reactive groups: 0

Topological Properties
Globularity: 0.0379358	Sterimol/B1: 2.81192	Sterimol/B2: 3.99169	Sterimol/B3: 4.71835
Sterimol/B4: 5.22713	Sterimol/L: 19.6825

Surface and Volume Properties
Accessible surface: 608.11	Positive charged surface: 314.69	Negative charged surface: 293.42	Volume: 330
Hydrophobic surface: 510.925	Hydrophilic surface: 97.185

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

MMs00106370
ASINEX-ZINC00277195