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PUBCHEM-ZINC03028914

MMsINC code: MMs02982652

Type: Ionized
Formula: C₂₂H₂₁N₂O₄-

SMILES:

O(C)c1ccccc1C1N(C(=O)CC)C(Cc2c1[nH]c1c2cccc1)C(=O)[O-]

InChI:

InChI=1/C22H22N2O4/c1-3-19(25)24-17(22(26)27)12-15-13-8-4-6-10-16(13)23-20(15)21(24)14-9-5-7-11-18(14)28-2/h4-11,17,21,23H,3,12H2,1-2H3,(H,26,27)/p-1/t17-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3388 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.42 g/mol	logS: -4.33541	SlogP: 2.27457	Reactive groups: 0

Topological Properties
Globularity: 0.241298	Sterimol/B1: 2.34222	Sterimol/B2: 2.6319	Sterimol/B3: 7.18655
Sterimol/B4: 10.1961	Sterimol/L: 14.6573

Surface and Volume Properties
Accessible surface: 587.149	Positive charged surface: 346.131	Negative charged surface: 236.7	Volume: 360.25
Hydrophobic surface: 458.067	Hydrophilic surface: 129.082

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:

MMs02982651
PUBCHEM-ZINC03028914