MMsINC Database Search


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MMsINC code: MMs00723937

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₅

SMILES:

Clc1cc([N+](=O)[O-])c(Oc2ccccc2C(=O)NCCOc2ccccc2)cc1

InChI:

InChI=1/C21H17ClN2O5/c22-15-10-11-20(18(14-15)24(26)27)29-19-9-5-4-8-17(19)21(25)23-12-13-28-16-6-2-1-3-7-16/h1-11,14H,12-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.986 kcal/mol

Physical Properties
Molecular Weight: 412.829 g/mol	logS: -6.68296	SlogP: 4.8493	Reactive groups: 0

Topological Properties
Globularity: 0.0647483	Sterimol/B1: 4.29389	Sterimol/B2: 4.59125	Sterimol/B3: 4.75342
Sterimol/B4: 4.82942	Sterimol/L: 21.1358

Surface and Volume Properties
Accessible surface: 678.207	Positive charged surface: 327.954	Negative charged surface: 350.253	Volume: 361.875
Hydrophobic surface: 573.988	Hydrophilic surface: 104.219

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.