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MMsINC code: MMs02308750

Type: Neutral
Formula: C₁₃H₁₇Cl₂NO₂

SMILES:

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

InChI:

InChI=1/C13H17Cl2NO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10H,4-9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6684 kcal/mol

Physical Properties
Molecular Weight: 290.19 g/mol	logS: -2.75564	SlogP: 2.98777	Reactive groups: 1

Topological Properties
Globularity: 0.0727109	Sterimol/B1: 2.40409	Sterimol/B2: 2.49521	Sterimol/B3: 3.59293
Sterimol/B4: 9.06073	Sterimol/L: 15.6809

Surface and Volume Properties
Accessible surface: 522.321	Positive charged surface: 265.037	Negative charged surface: 257.284	Volume: 266.5
Hydrophobic surface: 266.262	Hydrophilic surface: 256.059

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

MMs02308751
NCID-ZINC01672705