MMsINC Database Search


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MMsINC code: MMs02568050

Type: Ionized
Formula: C₁₇H₉Cl₂O₅-

SMILES:

Clc1ccccc1C=1Oc2c(cc(Cl)cc2)C(=O)C=1OCC(=O)[O-]

InChI:

InChI=1/C17H10Cl2O5/c18-9-5-6-13-11(7-9)15(22)17(23-8-14(20)21)16(24-13)10-3-1-2-4-12(10)19/h1-7H,8H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1284 kcal/mol

Physical Properties
Molecular Weight: 364.16 g/mol	logS: -6.35977	SlogP: 2.7038	Reactive groups: 1

Topological Properties
Globularity: 0.103394	Sterimol/B1: 2.47015	Sterimol/B2: 2.80027	Sterimol/B3: 5.95569
Sterimol/B4: 7.81019	Sterimol/L: 15.1919

Surface and Volume Properties
Accessible surface: 540.235	Positive charged surface: 220.554	Negative charged surface: 319.68	Volume: 294.625
Hydrophobic surface: 421.322	Hydrophilic surface: 118.913

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02568049
OTAVA-ZINC01925413