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ENAMINE-ZINC02662433

MMsINC code: MMs01283136

Type: Ionized
Formula: C₂₀H₁₇N₂O₅-

SMILES:

O=C1N(C(=O)CC1Nc1ccc(cc1)CC(=O)[O-])c1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H18N2O5/c1-12(23)14-3-2-4-16(10-14)22-18(24)11-17(20(22)27)21-15-7-5-13(6-8-15)9-19(25)26/h2-8,10,17,21H,9,11H2,1H3,(H,25,26)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1775 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.365 g/mol	logS: -4.09344	SlogP: 0.92557	Reactive groups: 0

Topological Properties
Globularity: 0.0741898	Sterimol/B1: 2.46274	Sterimol/B2: 3.49607	Sterimol/B3: 3.95609
Sterimol/B4: 9.67891	Sterimol/L: 16.2889

Surface and Volume Properties
Accessible surface: 614.784	Positive charged surface: 319.645	Negative charged surface: 295.139	Volume: 336.125
Hydrophobic surface: 411.379	Hydrophilic surface: 203.405

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01283135
ENAMINE-ZINC02662433