MMsINC Database Search


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MMsINC code: MMs00967589

Type: Ionized
Formula: C₂₁H₂₀ClN₂O₅-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N(CC)c2cc(OC)ccc2OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2246 kcal/mol

Physical Properties
Molecular Weight: 415.853 g/mol	logS: -5.14528	SlogP: 2.79757	Reactive groups: 0

Topological Properties
Globularity: 0.179776	Sterimol/B1: 2.28753	Sterimol/B2: 3.43237	Sterimol/B3: 6.44134
Sterimol/B4: 9.10803	Sterimol/L: 16.8533

Surface and Volume Properties
Accessible surface: 651.137	Positive charged surface: 381.102	Negative charged surface: 265.184	Volume: 376.625
Hydrophobic surface: 515.885	Hydrophilic surface: 135.252

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

search links for this molecule:

Parent related molecule:

MMs00967588
CHEMDIV-ZINC04920553