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MMsINC code: MMs02222307

Type: Ionized
Formula: C₂₂H₂₁N₂O₅-

SMILES:

O(Cc1ccccc1)c1c(ccc(OC)c1OC)-c1c(C)c(ncc1N)C(=O)[O-]

InChI:

InChI=1/C22H22N2O5/c1-13-18(16(23)11-24-19(13)22(25)26)15-9-10-17(27-2)21(28-3)20(15)29-12-14-7-5-4-6-8-14/h4-11H,12,23H2,1-3H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.463 kcal/mol

Physical Properties
Molecular Weight: 393.419 g/mol	logS: -4.73628	SlogP: 2.86532	Reactive groups: 0

Topological Properties
Globularity: 0.24274	Sterimol/B1: 2.36299	Sterimol/B2: 4.71028	Sterimol/B3: 7.08945
Sterimol/B4: 8.46957	Sterimol/L: 15.4489

Surface and Volume Properties
Accessible surface: 631.807	Positive charged surface: 414.886	Negative charged surface: 216.645	Volume: 372.375
Hydrophobic surface: 478.109	Hydrophilic surface: 153.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs02222306
NCID-ZINC01559583