MMsINC Database Search


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MMsINC code: MMs02281867

Type: Neutral
Formula: C₁₀H₁₃Cl₂NO

SMILES:

ClCCN(CCCl)c1ccc(O)cc1

InChI:

InChI=1/C10H13Cl2NO/c11-5-7-13(8-6-12)9-1-3-10(14)4-2-9/h1-4,14H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.45 kcal/mol

Physical Properties
Molecular Weight: 234.126 g/mol	logS: -2.4809	SlogP: 2.6762	Reactive groups: 1

Topological Properties
Globularity: 0.110215	Sterimol/B1: 2.64772	Sterimol/B2: 3.28747	Sterimol/B3: 4.40221
Sterimol/B4: 6.82744	Sterimol/L: 11.3214

Surface and Volume Properties
Accessible surface: 433.519	Positive charged surface: 212.474	Negative charged surface: 221.046	Volume: 213.75
Hydrophobic surface: 227.87	Hydrophilic surface: 205.649

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.