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CHEMBRIDGE-ZINC01210701

MMsINC code: MMs00688417

Type: Ionized
Formula: C₂₀H₂₁N₂O₄-

SMILES:

O=C(NC(C(CC)C)C(=O)[O-])c1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C20H22N2O4/c1-3-13(2)17(20(25)26)22-19(24)15-11-7-8-12-16(15)21-18(23)14-9-5-4-6-10-14/h4-13,17H,3H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/p-1/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.987 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 353.398 g/mol	logS: -5.00326	SlogP: 1.8333	Reactive groups: 0

Topological Properties
Globularity: 0.115099	Sterimol/B1: 2.1598	Sterimol/B2: 2.58162	Sterimol/B3: 6.8504
Sterimol/B4: 9.80479	Sterimol/L: 14.8532

Surface and Volume Properties
Accessible surface: 608.251	Positive charged surface: 338.567	Negative charged surface: 269.684	Volume: 344.25
Hydrophobic surface: 446.505	Hydrophilic surface: 161.746

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

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:

MMs00688416
CHEMBRIDGE-ZINC01210701