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PUBCHEM-ZINC05092960

MMsINC code: MMs03198754

Type: Ionized
Formula: C₂₂H₁₅NO₆-2

SMILES:

O(c1cc(C(=O)[O-])c(cc1)C(=O)[O-])c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C22H17NO6/c24-20(12-14-4-2-1-3-5-14)23-15-6-8-16(9-7-15)29-17-10-11-18(21(25)26)19(13-17)22(27)28/h1-11,13H,12H2,(H,23,24)(H,25,26)(H,27,28)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.716 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.363 g/mol	logS: -5.65875	SlogP: 1.38707	Reactive groups: 0

Topological Properties
Globularity: 0.069123	Sterimol/B1: 2.60327	Sterimol/B2: 3.77864	Sterimol/B3: 4.89882
Sterimol/B4: 5.55886	Sterimol/L: 19.5177

Surface and Volume Properties
Accessible surface: 657.197	Positive charged surface: 303.307	Negative charged surface: 353.889	Volume: 355
Hydrophobic surface: 460.113	Hydrophilic surface: 197.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs03198753
PUBCHEM-ZINC05092960