MMsINC Database Search


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MMsINC code: MMs00967571

Type: Ionized
Formula: C₂₁H₂₀ClN₂O₄-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N(CC)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C21H21ClN2O4/c1-3-24(14-6-8-15(9-7-14)28-4-2)19(25)12-17-16-11-13(22)5-10-18(16)23-20(17)21(26)27/h5-11,23H,3-4,12H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6746 kcal/mol

Physical Properties
Molecular Weight: 399.854 g/mol	logS: -5.42211	SlogP: 3.17907	Reactive groups: 0

Topological Properties
Globularity: 0.0986717	Sterimol/B1: 2.56776	Sterimol/B2: 5.15742	Sterimol/B3: 6.35134
Sterimol/B4: 7.64314	Sterimol/L: 19.0899

Surface and Volume Properties
Accessible surface: 651.015	Positive charged surface: 354.644	Negative charged surface: 293.015	Volume: 367.75
Hydrophobic surface: 489.309	Hydrophilic surface: 161.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00967570
CHEMDIV-ZINC04920510