MMsINC Database Search


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MMsINC code: MMs00586137

Type: Neutral
Formula: C₁₅H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(O)CNc1ccccc1

InChI:

InChI=1/C15H15Cl2NO2/c16-11-6-7-15(14(17)8-11)20-10-13(19)9-18-12-4-2-1-3-5-12/h1-8,13,18-19H,9-10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0355 kcal/mol

Physical Properties
Molecular Weight: 312.196 g/mol	logS: -4.2921	SlogP: 3.8452	Reactive groups: 0

Topological Properties
Globularity: 0.0158829	Sterimol/B1: 2.27908	Sterimol/B2: 3.32973	Sterimol/B3: 3.46645
Sterimol/B4: 5.82686	Sterimol/L: 18.3409

Surface and Volume Properties
Accessible surface: 553.563	Positive charged surface: 262.886	Negative charged surface: 290.677	Volume: 282.375
Hydrophobic surface: 494.84	Hydrophilic surface: 58.723

Pharmacophoric Properties
Hydrogen bond donors: 2	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.