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MMsINC code: MMs02523810

Type: Ionized
Formula: C₂₁H₂₁N₂O₅-

SMILES:

O(C)c1ccc(OC)cc1N(C(=O)Cc1c2c([nH]c1C(=O)[O-])cccc2)CC

InChI:

InChI=1/C21H22N2O5/c1-4-23(17-11-13(27-2)9-10-18(17)28-3)19(24)12-15-14-7-5-6-8-16(14)22-20(15)21(25)26/h5-11,22H,4,12H2,1-3H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.078 kcal/mol

Physical Properties
Molecular Weight: 381.408 g/mol	logS: -4.41099	SlogP: 2.14417	Reactive groups: 0

Topological Properties
Globularity: 0.175861	Sterimol/B1: 2.35492	Sterimol/B2: 3.10459	Sterimol/B3: 6.07954
Sterimol/B4: 7.94422	Sterimol/L: 16.8794

Surface and Volume Properties
Accessible surface: 624.346	Positive charged surface: 405.199	Negative charged surface: 215.418	Volume: 363
Hydrophobic surface: 488.167	Hydrophilic surface: 136.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02523809
NIH-ZINC02461801