MMsINC Database Search


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MMsINC code: MMs00485531

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C15H13Cl2NO2/c1-10-3-2-4-12(7-10)18-15(19)9-20-14-6-5-11(16)8-13(14)17/h2-8H,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8434 kcal/mol

Physical Properties
Molecular Weight: 310.18 g/mol	logS: -5.37419	SlogP: 4.31932	Reactive groups: 0

Topological Properties
Globularity: 0.0170427	Sterimol/B1: 2.5485	Sterimol/B2: 2.60648	Sterimol/B3: 3.24974
Sterimol/B4: 6.02073	Sterimol/L: 18.1776

Surface and Volume Properties
Accessible surface: 539.296	Positive charged surface: 250.572	Negative charged surface: 288.723	Volume: 275.125
Hydrophobic surface: 489.502	Hydrophilic surface: 49.794

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.