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CHEMDIV-ZINC04695710

MMsINC code: MMs00942702

Type: Ionized
Formula: C₂₂H₂₁NO₆-2

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C22H23NO6/c24-20(23-18-11-16(21(25)26)10-17(12-18)22(27)28)13-29-19-8-6-15(7-9-19)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H,23,24)(H,25,26)(H,27,28)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7423 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -6.83937	SlogP: 1.4788	Reactive groups: 0

Topological Properties
Globularity: 0.0201112	Sterimol/B1: 3.20178	Sterimol/B2: 3.64539	Sterimol/B3: 3.64701
Sterimol/B4: 7.62945	Sterimol/L: 21.444

Surface and Volume Properties
Accessible surface: 685.343	Positive charged surface: 381.394	Negative charged surface: 303.949	Volume: 369.375
Hydrophobic surface: 449.897	Hydrophilic surface: 235.446

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00942701
CHEMDIV-ZINC04695710