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MMsINC code: MMs00059228

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₂

SMILES:

ClCCN(CCCl)c1cc(ccc1C)C(O)=O

InChI:

InChI=1/C12H15Cl2NO2/c1-9-2-3-10(12(16)17)8-11(9)15(6-4-13)7-5-14/h2-3,8H,4-7H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0301 kcal/mol

Physical Properties
Molecular Weight: 276.163 g/mol	logS: -2.97272	SlogP: 2.97722	Reactive groups: 1

Topological Properties
Globularity: 0.447678	Sterimol/B1: 2.52711	Sterimol/B2: 4.47623	Sterimol/B3: 6.82906
Sterimol/B4: 6.85662	Sterimol/L: 11.1774

Surface and Volume Properties
Accessible surface: 477.617	Positive charged surface: 236.161	Negative charged surface: 241.456	Volume: 247.625
Hydrophobic surface: 228.166	Hydrophilic surface: 249.451

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

MMs00059229
ASINEX-ZINC00000893