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CHEMBRIDGE-ZINC02999558

MMsINC code: MMs00749098

Type: Ionized
Formula: C₂₂H₂₃N₂O₅-

SMILES:

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

InChI:

InChI=1/C22H24N2O5/c1-14(2)19(22(27)28)24-21(26)18(13-15-7-5-4-6-8-15)23-20(25)16-9-11-17(29-3)12-10-16/h4-14,19H,1-3H3,(H,23,25)(H,24,26)(H,27,28)/p-1/b18-13-/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.617 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.435 g/mol	logS: -5.08027	SlogP: 1.3568	Reactive groups: 0

Topological Properties
Globularity: 0.0790575	Sterimol/B1: 3.07671	Sterimol/B2: 3.60934	Sterimol/B3: 5.10041
Sterimol/B4: 8.9637	Sterimol/L: 17.3756

Surface and Volume Properties
Accessible surface: 687.438	Positive charged surface: 413.883	Negative charged surface: 273.556	Volume: 383.625
Hydrophobic surface: 525.559	Hydrophilic surface: 161.879

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:

MMs00749097
CHEMBRIDGE-ZINC02999558