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PUBCHEM-ZINC01845211

MMsINC code: MMs02823648

Type: Ionized
Formula: C₂₄H₂₂NO₄-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C24H23NO4/c26-23(16-18-7-3-1-4-8-18)25-22(24(27)28)15-19-11-13-21(14-12-19)29-17-20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,25,26)(H,27,28)/p-1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.494 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.443 g/mol	logS: -5.49642	SlogP: 2.55184	Reactive groups: 0

Topological Properties
Globularity: 0.0552781	Sterimol/B1: 2.43834	Sterimol/B2: 2.59536	Sterimol/B3: 4.6175
Sterimol/B4: 10.8039	Sterimol/L: 18.0197

Surface and Volume Properties
Accessible surface: 708.59	Positive charged surface: 393.414	Negative charged surface: 315.176	Volume: 383.75
Hydrophobic surface: 594.476	Hydrophilic surface: 114.114

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02823647
PUBCHEM-ZINC01845211