MMsINC Database Search


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MMsINC code: MMs00787834

Type: Neutral
Formula: C₁₆H₁₂Cl₃NO₂

SMILES:

Clc1cc(cc(OCC)c1OCc1cc(Cl)c(Cl)cc1)C#N

InChI:

InChI=1/C16H12Cl3NO2/c1-2-21-15-7-11(8-20)6-14(19)16(15)22-9-10-3-4-12(17)13(18)5-10/h3-7H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8691 kcal/mol

Physical Properties
Molecular Weight: 356.636 g/mol	logS: -6.13455	SlogP: 5.76258	Reactive groups: 0

Topological Properties
Globularity: 0.0242699	Sterimol/B1: 2.2452	Sterimol/B2: 2.59668	Sterimol/B3: 2.94581
Sterimol/B4: 9.3475	Sterimol/L: 16.9474

Surface and Volume Properties
Accessible surface: 570.801	Positive charged surface: 240.76	Negative charged surface: 330.041	Volume: 304.125
Hydrophobic surface: 455.875	Hydrophilic surface: 114.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.