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MMsINC code: MMs02384252

Type: Ionized
Formula: C₂₁H₁₄ClN₂O₄-

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(Nc3cc(O)c(cc3)C(=O)[O-])c2cc1

InChI:

InChI=1/C21H15ClN2O4/c1-28-13-4-7-17-16(10-13)20(14-5-2-11(22)8-18(14)24-17)23-12-3-6-15(21(26)27)19(25)9-12/h2-10,25H,1H3,(H,23,24)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3639 kcal/mol

Physical Properties
Molecular Weight: 393.806 g/mol	logS: -6.09299	SlogP: 3.8627	Reactive groups: 0

Topological Properties
Globularity: 0.0976838	Sterimol/B1: 2.55459	Sterimol/B2: 3.8365	Sterimol/B3: 4.3155
Sterimol/B4: 12.2366	Sterimol/L: 14.8244

Surface and Volume Properties
Accessible surface: 615.775	Positive charged surface: 311.244	Negative charged surface: 298.393	Volume: 345.125
Hydrophobic surface: 450.938	Hydrophilic surface: 164.837

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02384251
NCID-ZINC04366432