MMsINC Database Search


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MMsINC code: MMs01472879

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1ccc(cc1OCC(=O)NCc1cc(Cl)ccc1)C

InChI:

InChI=1/C16H15Cl2NO2/c1-11-5-6-14(18)15(7-11)21-10-16(20)19-9-12-3-2-4-13(17)8-12/h2-8H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3724 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.31823	SlogP: 4.26342	Reactive groups: 0

Topological Properties
Globularity: 0.0456098	Sterimol/B1: 1.969	Sterimol/B2: 3.65482	Sterimol/B3: 4.70043
Sterimol/B4: 8.01883	Sterimol/L: 16.7073

Surface and Volume Properties
Accessible surface: 583.983	Positive charged surface: 281.427	Negative charged surface: 302.556	Volume: 292.125
Hydrophobic surface: 525.372	Hydrophilic surface: 58.611

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.