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MMsINC code: MMs02311395

Type: Neutral
Formula: C₁₄H₁₉Cl₂NO₂

SMILES:

ClCCN(CCCl)c1ccccc1CCCC(O)=O

InChI:

InChI=1/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-2-1-4-12(13)5-3-7-14(18)19/h1-2,4,6H,3,5,7-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9582 kcal/mol

Physical Properties
Molecular Weight: 304.217 g/mol	logS: -2.95741	SlogP: 3.37787	Reactive groups: 1

Topological Properties
Globularity: 0.279635	Sterimol/B1: 2.52945	Sterimol/B2: 3.97096	Sterimol/B3: 5.90158
Sterimol/B4: 8.96964	Sterimol/L: 12.7211

Surface and Volume Properties
Accessible surface: 529.024	Positive charged surface: 266.873	Negative charged surface: 262.151	Volume: 281.125
Hydrophobic surface: 283.895	Hydrophilic surface: 245.129

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

MMs02311396
NCID-ZINC01676164