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MMsINC code: MMs00997474

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2cc(ccc2C)C(O)=O)C1=O

InChI:

InChI=1/C22H22N2O5/c1-4-24(5-2)16-9-8-14-10-17(22(28)29-19(14)12-16)20(25)23-18-11-15(21(26)27)7-6-13(18)3/h6-12H,4-5H2,1-3H3,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.209 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.48872	SlogP: 3.48052	Reactive groups: 0

Topological Properties
Globularity: 0.0251564	Sterimol/B1: 2.08036	Sterimol/B2: 3.55088	Sterimol/B3: 4.92543
Sterimol/B4: 6.36439	Sterimol/L: 19.1788

Surface and Volume Properties
Accessible surface: 659.071	Positive charged surface: 397.956	Negative charged surface: 261.115	Volume: 370.5
Hydrophobic surface: 424.837	Hydrophilic surface: 234.234

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00997475
CHEMDIV-ZINC05795027