MMsINC Database Search


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MMsINC code: MMs02356919

Type: Ionized
Formula: C₁₅H₁₁Cl₂O₂-

SMILES:

ClC(C(Cl)c1ccccc1)(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H12Cl2O2/c16-13(11-7-3-1-4-8-11)15(17,14(18)19)12-9-5-2-6-10-12/h1-10,13H,(H,18,19)/p-1/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5963 kcal/mol

Physical Properties
Molecular Weight: 294.157 g/mol	logS: -4.91319	SlogP: 3.2577	Reactive groups: 1

Topological Properties
Globularity: 0.0611153	Sterimol/B1: 3.78206	Sterimol/B2: 4.16061	Sterimol/B3: 4.19742
Sterimol/B4: 4.71441	Sterimol/L: 14.4671

Surface and Volume Properties
Accessible surface: 475.714	Positive charged surface: 191.759	Negative charged surface: 283.955	Volume: 262.375
Hydrophobic surface: 330.218	Hydrophilic surface: 145.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02356918
NCID-ZINC01734625