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MMsINC code: MMs03072049

Type: Ionized
Formula: C₂₀H₁₆Cl₂NO₂-

SMILES:

Clc1ccc(Cl)cc1-c1nc2c(cc(cc2)CCCC)c(c1)C(=O)[O-]

InChI:

InChI=1/C20H17Cl2NO2/c1-2-3-4-12-5-8-18-14(9-12)15(20(24)25)11-19(23-18)16-10-13(21)6-7-17(16)22/h5-11H,2-4H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8811 kcal/mol

Physical Properties
Molecular Weight: 373.259 g/mol	logS: -8.08661	SlogP: 4.91467	Reactive groups: 0

Topological Properties
Globularity: 0.0593144	Sterimol/B1: 2.94675	Sterimol/B2: 4.62179	Sterimol/B3: 5.26602
Sterimol/B4: 5.5762	Sterimol/L: 18.6444

Surface and Volume Properties
Accessible surface: 630.56	Positive charged surface: 285.942	Negative charged surface: 336.095	Volume: 337.375
Hydrophobic surface: 513.413	Hydrophilic surface: 117.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03072048
PUBCHEM-ZINC03757482