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MMsINC code: MMs02626244

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₃

SMILES:

ClCC[N+]([O-])(CCCl)c1ccc(cc1)CC(O)=O

InChI:

InChI=1/C12H15Cl2NO3/c13-5-7-15(18,8-6-14)11-3-1-10(2-4-11)9-12(16)17/h1-4H,5-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0015 kcal/mol

Physical Properties
Molecular Weight: 292.162 g/mol	logS: -3.20701	SlogP: 2.59637	Reactive groups: 1

Topological Properties
Globularity: 0.119329	Sterimol/B1: 2.35757	Sterimol/B2: 4.52606	Sterimol/B3: 4.84934
Sterimol/B4: 5.99531	Sterimol/L: 13.7227

Surface and Volume Properties
Accessible surface: 491.229	Positive charged surface: 244.103	Negative charged surface: 247.126	Volume: 252.5
Hydrophobic surface: 235.563	Hydrophilic surface: 255.666

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02626245
PUBCHEM-ZINC00006649