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PUBCHEM-ZINC06522287

MMsINC code: MMs03780640

Type: Ionized
Formula: C₂₂H₂₂N₂O₆-2

SMILES:

O=C([O-])c1cc(ccc1NC(=O)CCCCC(=O)Nc1ccc(cc1C(=O)[O-])C)C

InChI:

InChI=1/C22H24N2O6/c1-13-7-9-17(15(11-13)21(27)28)23-19(25)5-3-4-6-20(26)24-18-10-8-14(2)12-16(18)22(29)30/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.24 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.426 g/mol	logS: -5.15832	SlogP: 1.16804	Reactive groups: 0

Topological Properties
Globularity: 0.00452241	Sterimol/B1: 2.30961	Sterimol/B2: 2.52972	Sterimol/B3: 4.55845
Sterimol/B4: 6.05355	Sterimol/L: 23.8022

Surface and Volume Properties
Accessible surface: 714.658	Positive charged surface: 397.616	Negative charged surface: 317.042	Volume: 383.5
Hydrophobic surface: 491.941	Hydrophilic surface: 222.717

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 0

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:

MMs03780639
PUBCHEM-ZINC06522287