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MMsINC code: MMs02368283

Type: Neutral
Formula: C₁₁H₁₃Cl₂NO₂

SMILES:

ClCCN(CCCl)c1cc(ccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5585 kcal/mol

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

Topological Properties
Globularity: 0.093865	Sterimol/B1: 2.43001	Sterimol/B2: 2.51209	Sterimol/B3: 3.75407
Sterimol/B4: 8.42632	Sterimol/L: 13.2319

Surface and Volume Properties
Accessible surface: 464.955	Positive charged surface: 220.253	Negative charged surface: 244.702	Volume: 231
Hydrophobic surface: 214.14	Hydrophilic surface: 250.815

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

MMs02368284
NCID-ZINC01762988