MMsINC Database Search


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MMsINC code: MMs00624351

Type: Ionized
Formula: C₂₁H₁₆NO₄-

SMILES:

O(C)c1ccc(cc1)-c1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C21H17NO4/c1-26-19-10-8-14(9-11-19)15-4-2-5-16(12-15)20(23)22-18-7-3-6-17(13-18)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)=86.1859 kcal/mol

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

Topological Properties
Globularity: 0.0293849	Sterimol/B1: 2.99649	Sterimol/B2: 3.34026	Sterimol/B3: 3.44315
Sterimol/B4: 7.7955	Sterimol/L: 19.1804

Surface and Volume Properties
Accessible surface: 625.201	Positive charged surface: 337.282	Negative charged surface: 282.355	Volume: 332.625
Hydrophobic surface: 485.491	Hydrophilic surface: 139.71

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:

MMs00624350
CHEMBRIDGE-ZINC00464860