MMsINC Database Search


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MMsINC code: MMs00620392

Type: Ionized
Formula: C₂₂H₁₈NO₃-

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H19NO3/c1-14-11-12-16(13-15(14)2)23-21(24)19-9-5-3-7-17(19)18-8-4-6-10-20(18)22(25)26/h3-13H,1-2H3,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7154 kcal/mol

Physical Properties
Molecular Weight: 344.39 g/mol	logS: -6.95894	SlogP: 3.58624	Reactive groups: 0

Topological Properties
Globularity: 0.168816	Sterimol/B1: 4.05958	Sterimol/B2: 5.26565	Sterimol/B3: 5.72591
Sterimol/B4: 5.94356	Sterimol/L: 15.0755

Surface and Volume Properties
Accessible surface: 590.253	Positive charged surface: 306.666	Negative charged surface: 283.049	Volume: 337.375
Hydrophobic surface: 511.419	Hydrophilic surface: 78.834

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:

MMs00620391
CHEMBRIDGE-ZINC00455101