MMsINC Database Search


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MMsINC code: MMs00119684

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCc1ccccc1C

InChI:

InChI=1/C16H15Cl2NO2/c1-11-4-2-3-5-12(11)9-19-16(20)10-21-15-7-6-13(17)8-14(15)18/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)=65.9433 kcal/mol

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

Topological Properties
Globularity: 0.0746829	Sterimol/B1: 2.26969	Sterimol/B2: 3.86215	Sterimol/B3: 5.1237
Sterimol/B4: 6.22691	Sterimol/L: 17.8993

Surface and Volume Properties
Accessible surface: 570.161	Positive charged surface: 263.153	Negative charged surface: 307.008	Volume: 291.875
Hydrophobic surface: 515.695	Hydrophilic surface: 54.466

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.