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MMsINC code: MMs02323987

Type: Neutral
Formula: C₁₄H₁₆Cl₂N₂O₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4188 kcal/mol

Physical Properties
Molecular Weight: 315.2 g/mol	logS: -3.16362	SlogP: 3.07897	Reactive groups: 1

Topological Properties
Globularity: 0.127248	Sterimol/B1: 3.2817	Sterimol/B2: 3.34915	Sterimol/B3: 3.95435
Sterimol/B4: 8.04362	Sterimol/L: 13.5406

Surface and Volume Properties
Accessible surface: 534.676	Positive charged surface: 275.354	Negative charged surface: 255.741	Volume: 280.75
Hydrophobic surface: 244.308	Hydrophilic surface: 290.368

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02323988
NCID-ZINC01692167