MMsINC Database Search


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MMsINC code: MMs01072517

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₂

SMILES:

Clc1cc(NC(=O)CCl)ccc1Oc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3595 kcal/mol

Physical Properties
Molecular Weight: 296.153 g/mol	logS: -4.86925	SlogP: 4.3096	Reactive groups: 1

Topological Properties
Globularity: 0.0692548	Sterimol/B1: 3.45399	Sterimol/B2: 3.52834	Sterimol/B3: 3.71593
Sterimol/B4: 7.35406	Sterimol/L: 14.6434

Surface and Volume Properties
Accessible surface: 507.558	Positive charged surface: 234.661	Negative charged surface: 272.898	Volume: 254.875
Hydrophobic surface: 390.942	Hydrophilic surface: 116.616

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.