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MMsINC code: MMs00959610

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(CC)c1ccc(N(C(=O)Cc2c3c([nH]c2C(O)=O)cccc3)CCC)cc1

InChI:

InChI=1/C22H24N2O4/c1-3-13-24(15-9-11-16(12-10-15)28-4-2)20(25)14-18-17-7-5-6-8-19(17)23-21(18)22(26)27/h5-12,23H,3-4,13-14H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4581 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.62914	SlogP: 4.25047	Reactive groups: 0

Topological Properties
Globularity: 0.155758	Sterimol/B1: 2.38275	Sterimol/B2: 3.11893	Sterimol/B3: 6.96187
Sterimol/B4: 10.1263	Sterimol/L: 17.3122

Surface and Volume Properties
Accessible surface: 669.93	Positive charged surface: 423.589	Negative charged surface: 243.041	Volume: 372.875
Hydrophobic surface: 492.365	Hydrophilic surface: 177.565

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

MMs00959611
CHEMDIV-ZINC04876300