MMsINC Database Search


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MMsINC code: MMs02671591

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1COC(=O)Nc1ccccc1

InChI:

InChI=1/C14H11Cl2NO2/c15-11-7-6-10(13(16)8-11)9-19-14(18)17-12-4-2-1-3-5-12/h1-8H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5735 kcal/mol

Physical Properties
Molecular Weight: 296.153 g/mol	logS: -4.90027	SlogP: 5.0085	Reactive groups: 0

Topological Properties
Globularity: 0.0147624	Sterimol/B1: 2.56504	Sterimol/B2: 2.84183	Sterimol/B3: 4.28928
Sterimol/B4: 4.61402	Sterimol/L: 17.3776

Surface and Volume Properties
Accessible surface: 508.094	Positive charged surface: 225.034	Negative charged surface: 283.06	Volume: 255.625
Hydrophobic surface: 451.336	Hydrophilic surface: 56.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.