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MMsINC code: MMs02323988

Type: Ionized
Formula: C₁₄H₁₅Cl₂N₂O₂-

SMILES:

ClCCN(CCCl)c1cc2c([nH]cc2CC(=O)[O-])cc1

InChI:

InChI=1/C14H16Cl2N2O2/c15-3-5-18(6-4-16)11-1-2-13-12(8-11)10(9-17-13)7-14(19)20/h1-2,8-9,17H,3-7H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7685 kcal/mol

Physical Properties
Molecular Weight: 314.192 g/mol	logS: -3.42407	SlogP: 1.74427	Reactive groups: 1

Topological Properties
Globularity: 0.106047	Sterimol/B1: 3.07348	Sterimol/B2: 3.26536	Sterimol/B3: 4.49665
Sterimol/B4: 8.0573	Sterimol/L: 13.7113

Surface and Volume Properties
Accessible surface: 528.605	Positive charged surface: 245.971	Negative charged surface: 277.625	Volume: 280.375
Hydrophobic surface: 252.86	Hydrophilic surface: 275.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02323987
NCID-ZINC01692167