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CHEMBRIDGE-ZINC00692899

MMsINC code: MMs00640817

Type: Ionized
Formula: C₂₄H₁₇N₂O₅-

SMILES:

O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(=O)NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C24H18N2O5/c27-21(25-13-15-6-8-17(9-7-15)24(30)31)18-10-11-19-20(12-18)23(29)26(22(19)28)14-16-4-2-1-3-5-16/h1-12H,13-14H2,(H,25,27)(H,30,31)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7352 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.409 g/mol	logS: -5.84651	SlogP: 2.3091	Reactive groups: 0

Topological Properties
Globularity: 0.0736364	Sterimol/B1: 2.86521	Sterimol/B2: 3.52338	Sterimol/B3: 5.11366
Sterimol/B4: 7.65115	Sterimol/L: 18.9219

Surface and Volume Properties
Accessible surface: 685.033	Positive charged surface: 351.51	Negative charged surface: 333.523	Volume: 380.75
Hydrophobic surface: 471.63	Hydrophilic surface: 213.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00640816
CHEMBRIDGE-ZINC00692899