MMsINC Database Search


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MMsINC code: MMs03039487

Type: Neutral
Formula: C₁₀H₁₁Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1C(N)C(OCC)=O

InChI:

InChI=1/C10H11Cl2NO2/c1-2-15-10(14)9(13)7-4-3-6(11)5-8(7)12/h3-5,9H,2,13H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1301 kcal/mol

Physical Properties
Molecular Weight: 248.109 g/mol	logS: -3.25376	SlogP: 2.6518	Reactive groups: 0

Topological Properties
Globularity: 0.116554	Sterimol/B1: 2.99441	Sterimol/B2: 3.69563	Sterimol/B3: 4.0783
Sterimol/B4: 5.76571	Sterimol/L: 12.7034

Surface and Volume Properties
Accessible surface: 430.326	Positive charged surface: 211.653	Negative charged surface: 218.672	Volume: 212.125
Hydrophobic surface: 326.445	Hydrophilic surface: 103.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.