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MMsINC code: MMs02311072

Type: Neutral
Formula: C₁₁H₁₅Cl₂NO₂

SMILES:

ClCCN(Cc1cc(O)ccc1O)CCCl

InChI:

InChI=1/C11H15Cl2NO2/c12-3-5-14(6-4-13)8-9-7-10(15)1-2-11(9)16/h1-2,7,15-16H,3-6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0483 kcal/mol

Physical Properties
Molecular Weight: 264.152 g/mol	logS: -2.06299	SlogP: 2.6438	Reactive groups: 1

Topological Properties
Globularity: 0.187978	Sterimol/B1: 3.1195	Sterimol/B2: 3.68088	Sterimol/B3: 4.03052
Sterimol/B4: 6.32755	Sterimol/L: 12.9393

Surface and Volume Properties
Accessible surface: 470.911	Positive charged surface: 242.739	Negative charged surface: 228.172	Volume: 237
Hydrophobic surface: 234.637	Hydrophilic surface: 236.274

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02311073
NCID-ZINC01675791