MMsINC Database Search


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MMsINC code: MMs02575851

Type: Ionized
Formula: C₁₇H₉Cl₂O₅-

SMILES:

Clc1cc(Cl)ccc1C=1Oc2c(cccc2)C(=O)C=1OCC(=O)[O-]

InChI:

InChI=1/C17H10Cl2O5/c18-9-5-6-10(12(19)7-9)16-17(23-8-14(20)21)15(22)11-3-1-2-4-13(11)24-16/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)=88.2473 kcal/mol

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

Topological Properties
Globularity: 0.0995112	Sterimol/B1: 3.78068	Sterimol/B2: 4.27172	Sterimol/B3: 4.64964
Sterimol/B4: 6.43223	Sterimol/L: 15.1738

Surface and Volume Properties
Accessible surface: 535.308	Positive charged surface: 214.213	Negative charged surface: 321.095	Volume: 293.625
Hydrophobic surface: 416.512	Hydrophilic surface: 118.796

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:

MMs02575850
OTAVA-ZINC01978854