MMsINC Database Search


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MMsINC code: MMs02348079

Type: Neutral
Formula: C₁₀H₉Cl₂NO

SMILES:

Clc1cc(Cl)ccc1OCCCC#N

InChI:

InChI=1/C10H9Cl2NO/c11-8-3-4-10(9(12)7-8)14-6-2-1-5-13/h3-4,7H,1-2,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0153 kcal/mol

Physical Properties
Molecular Weight: 230.094 g/mol	logS: -3.3649	SlogP: 3.67598	Reactive groups: 0

Topological Properties
Globularity: 0.0211954	Sterimol/B1: 2.37451	Sterimol/B2: 2.37689	Sterimol/B3: 2.54205
Sterimol/B4: 6.45619	Sterimol/L: 15.3853

Surface and Volume Properties
Accessible surface: 436.309	Positive charged surface: 199.992	Negative charged surface: 236.317	Volume: 203.25
Hydrophobic surface: 353.283	Hydrophilic surface: 83.026

Pharmacophoric Properties
Hydrogen bond donors: 0	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.