MMsINC Database Search


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MMsINC code: MMs02772854

Type: Ionized
Formula: C₂₂H₁₈NO₃-

SMILES:

O=C([O-])c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1C

InChI:

InChI=1/C22H19NO3/c1-15-18(22(25)26)13-8-14-19(15)23-21(24)20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-14,20H,1H3,(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)=93.0535 kcal/mol

Physical Properties
Molecular Weight: 344.39 g/mol	logS: -5.44912	SlogP: 3.12912	Reactive groups: 0

Topological Properties
Globularity: 0.160536	Sterimol/B1: 2.43371	Sterimol/B2: 5.20269	Sterimol/B3: 5.58178
Sterimol/B4: 6.57262	Sterimol/L: 15.4878

Surface and Volume Properties
Accessible surface: 612.135	Positive charged surface: 308.248	Negative charged surface: 303.887	Volume: 341.125
Hydrophobic surface: 516.643	Hydrophilic surface: 95.492

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:

MMs02772853
PUBCHEM-ZINC01115754