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MMsINC code: MMs00931819

Type: Ionized
Formula: C₂₁H₂₀ClN₂O₅-

SMILES:

Clc1cc(N(C(=O)Cc2c3c(n(C)c2C(=O)[O-])cccc3)C)c(OC)cc1OC

InChI:

InChI=1/C21H21ClN2O5/c1-23(16-10-14(22)17(28-3)11-18(16)29-4)19(25)9-13-12-7-5-6-8-15(12)24(2)20(13)21(26)27/h5-8,10-11H,9H2,1-4H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.174 kcal/mol

Physical Properties
Molecular Weight: 415.853 g/mol	logS: -4.71208	SlogP: 2.77707	Reactive groups: 0

Topological Properties
Globularity: 0.121205	Sterimol/B1: 3.51107	Sterimol/B2: 4.38303	Sterimol/B3: 5.18479
Sterimol/B4: 7.26601	Sterimol/L: 17.3105

Surface and Volume Properties
Accessible surface: 657.543	Positive charged surface: 405.868	Negative charged surface: 247.889	Volume: 381
Hydrophobic surface: 554.648	Hydrophilic surface: 102.895

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00931818
CHEMDIV-ZINC04192577