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MMsINC code: MMs02314896

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO₃

SMILES:

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

InChI:

InChI=1/C13H15Cl2NO3/c14-5-7-16(8-6-15)11-3-1-10(2-4-11)9-12(17)13(18)19/h1-4H,5-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1276 kcal/mol

Physical Properties
Molecular Weight: 304.173 g/mol	logS: -3.20507	SlogP: 2.16677	Reactive groups: 1

Topological Properties
Globularity: 0.0743984	Sterimol/B1: 3.2005	Sterimol/B2: 3.22762	Sterimol/B3: 4.06628
Sterimol/B4: 7.14576	Sterimol/L: 14.9467

Surface and Volume Properties
Accessible surface: 527.14	Positive charged surface: 259.952	Negative charged surface: 267.188	Volume: 269
Hydrophobic surface: 237.157	Hydrophilic surface: 289.983

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02314897
NCID-ZINC01680892