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MMsINC code: MMs03217271

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO₂

SMILES:

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

InChI:

InChI=1/C14H17Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h1-2,4-7H,3,8-11H2,(H,18,19)/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.561 kcal/mol

Physical Properties
Molecular Weight: 302.201 g/mol	logS: -3.51344	SlogP: 3.4585	Reactive groups: 1

Topological Properties
Globularity: 0.0412287	Sterimol/B1: 2.46172	Sterimol/B2: 3.33273	Sterimol/B3: 3.45573
Sterimol/B4: 7.7483	Sterimol/L: 16.3606

Surface and Volume Properties
Accessible surface: 547.998	Positive charged surface: 280.403	Negative charged surface: 267.595	Volume: 279.25
Hydrophobic surface: 285.678	Hydrophilic surface: 262.32

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

MMs03217272
PUBCHEM-ZINC05161807