MMsINC Database Search


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MMsINC code: MMs03039490

Type: Neutral
Formula: C₁₀H₁₁Cl₂NO₂

SMILES:

Clc1ccc(Cl)cc1C(N)C(OCC)=O

InChI:

InChI=1/C10H11Cl2NO2/c1-2-15-10(14)9(13)7-5-6(11)3-4-8(7)12/h3-5,9H,2,13H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2052 kcal/mol

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

Topological Properties
Globularity: 0.134563	Sterimol/B1: 3.48065	Sterimol/B2: 3.82386	Sterimol/B3: 4.2609
Sterimol/B4: 5.62738	Sterimol/L: 12.8077

Surface and Volume Properties
Accessible surface: 432.431	Positive charged surface: 213.731	Negative charged surface: 218.699	Volume: 212.75
Hydrophobic surface: 329.43	Hydrophilic surface: 103.001

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.