MMsINC Database Search


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MMsINC code: MMs02343842

Type: Neutral
Formula: C₉H₉Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCCOC(=O)N

InChI:

InChI=1/C9H9Cl2NO3/c10-6-1-2-8(7(11)5-6)14-3-4-15-9(12)13/h1-2,5H,3-4H2,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9168 kcal/mol

Physical Properties
Molecular Weight: 250.081 g/mol	logS: -3.25922	SlogP: 2.4675	Reactive groups: 0

Topological Properties
Globularity: 0.0517933	Sterimol/B1: 2.32617	Sterimol/B2: 2.52205	Sterimol/B3: 3.71859
Sterimol/B4: 5.66869	Sterimol/L: 14.7657

Surface and Volume Properties
Accessible surface: 447.976	Positive charged surface: 221.681	Negative charged surface: 226.295	Volume: 201.75
Hydrophobic surface: 320.762	Hydrophilic surface: 127.214

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