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AURORAFEINCHEMIE-ZINC04088847

MMsINC code: MMs00468325

Type: Ionized
Formula: C₁₉H₁₅N₂O₅-

SMILES:

O1c2c(cc(NC(=O)NC(Cc3ccccc3)C(=O)[O-])cc2)C=CC1=O

InChI:

InChI=1/C19H16N2O5/c22-17-9-6-13-11-14(7-8-16(13)26-17)20-19(25)21-15(18(23)24)10-12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,23,24)(H2,20,21,25)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9451 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 351.338 g/mol	logS: -4.89997	SlogP: 1.10147	Reactive groups: 0

Topological Properties
Globularity: 0.0885273	Sterimol/B1: 2.35079	Sterimol/B2: 3.33051	Sterimol/B3: 4.03432
Sterimol/B4: 8.42443	Sterimol/L: 16.4473

Surface and Volume Properties
Accessible surface: 573.098	Positive charged surface: 304.494	Negative charged surface: 268.604	Volume: 320.625
Hydrophobic surface: 377.655	Hydrophilic surface: 195.443

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00468324
AURORAFEINCHEMIE-ZINC04088847