MMsINC Database Search


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MMsINC code: MMs02821636

Type: Ionized
Formula: C₁₅H₁₁Cl₂O₂-

SMILES:

Clc1ccc(cc1)C(CC(=O)[O-])c1ccc(Cl)cc1

InChI:

InChI=1/C15H12Cl2O2/c16-12-5-1-10(2-6-12)14(9-15(18)19)11-3-7-13(17)8-4-11/h1-8,14H,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0382 kcal/mol

Physical Properties
Molecular Weight: 294.157 g/mol	logS: -4.66916	SlogP: 3.2653	Reactive groups: 0

Topological Properties
Globularity: 0.241187	Sterimol/B1: 3.09981	Sterimol/B2: 4.41162	Sterimol/B3: 4.97429
Sterimol/B4: 5.5315	Sterimol/L: 13.9443

Surface and Volume Properties
Accessible surface: 490.445	Positive charged surface: 182.484	Negative charged surface: 307.962	Volume: 258.625
Hydrophobic surface: 407.246	Hydrophilic surface: 83.199

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02821635
PUBCHEM-ZINC01841169