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IBS-ZINC02136784

MMsINC code: MMs01794013

Type: Ionized
Formula: C₁₈H₁₅N₂O₅-

SMILES:

OC(=O)C1N(Cc2c(C1)cccc2)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H16N2O5/c21-16(22)13-7-3-4-8-14(13)19-18(25)20-10-12-6-2-1-5-11(12)9-15(20)17(23)24/h1-8,15H,9-10H2,(H,19,25)(H,21,22)(H,23,24)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.188 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 339.327 g/mol	logS: -3.49966	SlogP: 1.35987	Reactive groups: 0

Topological Properties
Globularity: 0.11827	Sterimol/B1: 2.7419	Sterimol/B2: 3.49735	Sterimol/B3: 4.8539
Sterimol/B4: 7.53435	Sterimol/L: 15.1954

Surface and Volume Properties
Accessible surface: 553.115	Positive charged surface: 292.14	Negative charged surface: 260.975	Volume: 303.875
Hydrophobic surface: 374.319	Hydrophilic surface: 178.796

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

MMs01794012
IBS-ZINC02136784