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CHEMBRIDGE-ZINC02106095

MMsINC code: MMs00702448

Type: Ionized
Formula: C₂₂H₂₃N₂O₅-

SMILES:

O(C(C)C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C22H24N2O5/c1-14(2)29-18-11-9-16(10-12-18)13-19(21(26)23-15(3)22(27)28)24-20(25)17-7-5-4-6-8-17/h4-15H,1-3H3,(H,23,26)(H,24,25)(H,27,28)/p-1/b19-13-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7183 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.435 g/mol	logS: -5.33115	SlogP: 1.4993	Reactive groups: 0

Topological Properties
Globularity: 0.084833	Sterimol/B1: 3.6374	Sterimol/B2: 4.65758	Sterimol/B3: 4.94312
Sterimol/B4: 8.10393	Sterimol/L: 17.5436

Surface and Volume Properties
Accessible surface: 713.314	Positive charged surface: 407.505	Negative charged surface: 305.809	Volume: 383.125
Hydrophobic surface: 511.433	Hydrophilic surface: 201.881

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00702447
CHEMBRIDGE-ZINC02106095