MMsINC Database Search


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MMsINC code: MMs01235750

Type: Ionized
Formula: C₂₂H₁₈NO₄-

SMILES:

O(CC)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C22H19NO4/c1-2-27-16-13-11-15(12-14-16)23-21(24)19-9-5-3-7-17(19)18-8-4-6-10-20(18)22(25)26/h3-14H,2H2,1H3,(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)=70.3972 kcal/mol

Physical Properties
Molecular Weight: 360.389 g/mol	logS: -6.38869	SlogP: 3.3681	Reactive groups: 0

Topological Properties
Globularity: 0.103343	Sterimol/B1: 4.31245	Sterimol/B2: 4.8927	Sterimol/B3: 5.58583
Sterimol/B4: 6.11966	Sterimol/L: 17.4552

Surface and Volume Properties
Accessible surface: 616.238	Positive charged surface: 340.725	Negative charged surface: 275.238	Volume: 346.625
Hydrophobic surface: 508.041	Hydrophilic surface: 108.197

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

search links for this molecule:

Parent related molecule:

MMs01235749
ENAMINE-ZINC00826052