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MMsINC code: MMs02274138

Type: Neutral
Formula: C₁₁H₁₃Cl₂NO₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C11H13Cl2NO2/c12-5-7-14(8-6-13)10-3-1-9(2-4-10)11(15)16/h1-4H,5-8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9319 kcal/mol

Physical Properties
Molecular Weight: 262.136 g/mol	logS: -2.81225	SlogP: 2.6688	Reactive groups: 1

Topological Properties
Globularity: 0.0757403	Sterimol/B1: 2.52561	Sterimol/B2: 3.47409	Sterimol/B3: 4.20103
Sterimol/B4: 7.01344	Sterimol/L: 12.7327

Surface and Volume Properties
Accessible surface: 462.718	Positive charged surface: 219.945	Negative charged surface: 242.773	Volume: 230.375
Hydrophobic surface: 214.069	Hydrophilic surface: 248.649

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02274139
NCID-ZINC01628306