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MMsINC code: MMs01457101

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₆

SMILES:

Clc1cc([N+](=O)[O-])c(Oc2ccc(cc2)C(OCC(=O)NCCCC)=O)cc1

InChI:

InChI=1/C19H19ClN2O6/c1-2-3-10-21-18(23)12-27-19(24)13-4-7-15(8-5-13)28-17-9-6-14(20)11-16(17)22(25)26/h4-9,11H,2-3,10,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6425 kcal/mol

Physical Properties
Molecular Weight: 406.822 g/mol	logS: -6.29061	SlogP: 4.1136	Reactive groups: 0

Topological Properties
Globularity: 0.034797	Sterimol/B1: 4.04123	Sterimol/B2: 4.14683	Sterimol/B3: 4.17359
Sterimol/B4: 4.36275	Sterimol/L: 22.7796

Surface and Volume Properties
Accessible surface: 706.123	Positive charged surface: 379.994	Negative charged surface: 326.129	Volume: 358.625
Hydrophobic surface: 511.335	Hydrophilic surface: 194.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.