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CHEMBRIDGE-ZINC02832417

MMsINC code: MMs00722181

Type: Ionized
Formula: C₂₂H₂₃N₂O₄-

SMILES:

O=C(NC(Cc1ccc(cc1)C)C(=O)N1CCCC1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C22H24N2O4/c1-15-9-11-16(12-10-15)14-18(23-20(25)17-6-3-2-4-7-17)21(26)24-13-5-8-19(24)22(27)28/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,23,25)(H,27,28)/p-1/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8143 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.436 g/mol	logS: -4.70955	SlogP: 1.07699	Reactive groups: 0

Topological Properties
Globularity: 0.142134	Sterimol/B1: 2.40999	Sterimol/B2: 3.97839	Sterimol/B3: 4.40768
Sterimol/B4: 10.5864	Sterimol/L: 14.7829

Surface and Volume Properties
Accessible surface: 649.53	Positive charged surface: 377.385	Negative charged surface: 272.145	Volume: 371.625
Hydrophobic surface: 525.127	Hydrophilic surface: 124.403

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00722180
CHEMBRIDGE-ZINC02832417