MMsINC Database Search


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MMsINC code: MMs02256178

Type: Neutral
Formula: C₉H₉Cl₂NO₃

SMILES:

Clc1cc(NC(OCC)=O)cc(Cl)c1O

InChI:

InChI=1/C9H9Cl2NO3/c1-2-15-9(14)12-5-3-6(10)8(13)7(11)4-5/h3-4,13H,2H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3747 kcal/mol

Physical Properties
Molecular Weight: 250.081 g/mol	logS: -3.09763	SlogP: 3.2674	Reactive groups: 0

Topological Properties
Globularity: 0.0206948	Sterimol/B1: 2.57062	Sterimol/B2: 2.96565	Sterimol/B3: 4.10574
Sterimol/B4: 5.13401	Sterimol/L: 14.0173

Surface and Volume Properties
Accessible surface: 442.896	Positive charged surface: 219.312	Negative charged surface: 223.583	Volume: 200.875
Hydrophobic surface: 318.098	Hydrophilic surface: 124.798

Pharmacophoric Properties
Hydrogen bond donors: 2	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.