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MMsINC code: MMs03018833

Type: Neutral
Formula: C₁₀H₁₁Cl₂NO₂

SMILES:

ClC(CCc1ccc(nc1)C(O)=O)CCl

InChI:

InChI=1/C10H11Cl2NO2/c11-5-8(12)3-1-7-2-4-9(10(14)15)13-6-7/h2,4,6,8H,1,3,5H2,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5174 kcal/mol

Physical Properties
Molecular Weight: 248.109 g/mol	logS: -2.01642	SlogP: 2.97847	Reactive groups: 1

Topological Properties
Globularity: 0.0714006	Sterimol/B1: 2.41782	Sterimol/B2: 2.65609	Sterimol/B3: 3.69237
Sterimol/B4: 4.88579	Sterimol/L: 15.3755

Surface and Volume Properties
Accessible surface: 441.759	Positive charged surface: 222.465	Negative charged surface: 219.294	Volume: 211.875
Hydrophobic surface: 206.911	Hydrophilic surface: 234.848

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03018834
PUBCHEM-ZINC03600771