MMsINC Database Search


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MMsINC code: MMs01725374

Type: Neutral
Formula: C₁₀H₁₂ClNO₄

SMILES:

Clc1ccc(OCC(O)COC(=O)N)cc1

InChI:

InChI=1/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2487 kcal/mol

Physical Properties
Molecular Weight: 245.662 g/mol	logS: -2.32239	SlogP: 1.175	Reactive groups: 0

Topological Properties
Globularity: 0.0250367	Sterimol/B1: 2.18663	Sterimol/B2: 2.54399	Sterimol/B3: 3.50046
Sterimol/B4: 5.2609	Sterimol/L: 16.7628

Surface and Volume Properties
Accessible surface: 468.146	Positive charged surface: 263.77	Negative charged surface: 204.376	Volume: 213
Hydrophobic surface: 291.21	Hydrophilic surface: 176.936

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: no related molecules available.