MMsINC Database Search


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MMsINC code: MMs02219179

Type: Neutral
Formula: C₁₆H₁₇Cl₂NO₂

SMILES:

Clc1ccc(cc1)C(NCCO)C(O)c1ccc(Cl)cc1

InChI:

InChI=1/C16H17Cl2NO2/c17-13-5-1-11(2-6-13)15(19-9-10-20)16(21)12-3-7-14(18)8-4-12/h1-8,15-16,19-21H,9-10H2/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1912 kcal/mol

Physical Properties
Molecular Weight: 326.223 g/mol	logS: -3.95678	SlogP: 3.541	Reactive groups: 0

Topological Properties
Globularity: 0.158206	Sterimol/B1: 2.51315	Sterimol/B2: 3.06828	Sterimol/B3: 4.60152
Sterimol/B4: 7.31404	Sterimol/L: 16.635

Surface and Volume Properties
Accessible surface: 552.696	Positive charged surface: 282.548	Negative charged surface: 270.147	Volume: 295.125
Hydrophobic surface: 472.475	Hydrophilic surface: 80.221

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02219180
NCID-ZINC01555485