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MMsINC code: MMs02407768

Type: Ionized
Formula: C₂₀H₉Cl₄O₄-

SMILES:

Clc1c(C(c2ccc(O)cc2)=C2C=CC(=O)C=C2)c(C(=O)[O-])c(Cl)c(Cl)c1
Cl

InChI:

InChI=1/C20H10Cl4O4/c21-16-14(15(20(27)28)17(22)19(24)18(16)23)13(9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10/h1-8,25H,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1635 kcal/mol

Physical Properties
Molecular Weight: 455.1 g/mol	logS: -7.94823	SlogP: 4.68359	Reactive groups: 1

Topological Properties
Globularity: 0.297552	Sterimol/B1: 3.61537	Sterimol/B2: 5.14606	Sterimol/B3: 6.11146
Sterimol/B4: 7.93784	Sterimol/L: 13.7676

Surface and Volume Properties
Accessible surface: 597.731	Positive charged surface: 189.5	Negative charged surface: 408.232	Volume: 358.625
Hydrophobic surface: 444.831	Hydrophilic surface: 152.9

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: 0

search links for this molecule:

Parent related molecule:

MMs02407767
NCID-ZINC04802916