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MMsINC code: MMs01365241

Type: Ionized
Formula: C₁₀H₉Cl₂O₂-

SMILES:

ClCc1cc(cc(CCl)c1C)C(=O)[O-]

InChI:

InChI=1/C10H10Cl2O2/c1-6-8(4-11)2-7(10(13)14)3-9(6)5-12/h2-3H,4-5H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3465 kcal/mol

Physical Properties
Molecular Weight: 232.086 g/mol	logS: -3.56633	SlogP: 2.36892	Reactive groups: 1

Topological Properties
Globularity: 0.0792964	Sterimol/B1: 3.50325	Sterimol/B2: 3.52257	Sterimol/B3: 5.08098
Sterimol/B4: 5.23989	Sterimol/L: 10.2339

Surface and Volume Properties
Accessible surface: 402.579	Positive charged surface: 155.39	Negative charged surface: 247.189	Volume: 197.875
Hydrophobic surface: 168.516	Hydrophilic surface: 234.063

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:

MMs01365240
ENAMINE-ZINC03313212