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CHEMBLOCK-ZINC04689329

MMsINC code: MMs00569313

Type: Ionized
Formula: C₂₁H₂₃N₂O₄-

SMILES:

O(C1CCCC1)c1ccc(cc1)C(NC(=O)Nc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C21H24N2O4/c24-20(25)14-19(23-21(26)22-16-6-2-1-3-7-16)15-10-12-18(13-11-15)27-17-8-4-5-9-17/h1-3,6-7,10-13,17,19H,4-5,8-9,14H2,(H,24,25)(H2,22,23,26)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4144 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.425 g/mol	logS: -4.3406	SlogP: 3.1063	Reactive groups: 0

Topological Properties
Globularity: 0.0629794	Sterimol/B1: 2.46722	Sterimol/B2: 3.66452	Sterimol/B3: 3.87952
Sterimol/B4: 11.3889	Sterimol/L: 17.0004

Surface and Volume Properties
Accessible surface: 656.65	Positive charged surface: 407.482	Negative charged surface: 249.169	Volume: 357.375
Hydrophobic surface: 532.11	Hydrophilic surface: 124.54

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:

MMs00569312
CHEMBLOCK-ZINC04689329