MMsINC Database Search


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MMsINC code: MMs02686841

Type: Ionized
Formula: C₂₂H₁₈NO₃-

SMILES:

O=C(Nc1cccc(C)c1C)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H19NO3/c1-14-8-7-13-20(15(14)2)23-21(24)18-11-5-3-9-16(18)17-10-4-6-12-19(17)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)=75.9179 kcal/mol

Physical Properties
Molecular Weight: 344.39 g/mol	logS: -6.64549	SlogP: 3.58624	Reactive groups: 0

Topological Properties
Globularity: 0.244418	Sterimol/B1: 4.13023	Sterimol/B2: 5.36527	Sterimol/B3: 5.88615
Sterimol/B4: 6.47495	Sterimol/L: 14.4413

Surface and Volume Properties
Accessible surface: 571.964	Positive charged surface: 304.242	Negative charged surface: 267.471	Volume: 337.75
Hydrophobic surface: 502.709	Hydrophilic surface: 69.255

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:

MMs02686840
PUBCHEM-ZINC00455052