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MMsINC code: MMs03071967

Type: Ionized
Formula: C₂₀H₁₆Cl₂NO₂-

SMILES:

Clc1cc(Cl)ccc1-c1nc2c(cc(cc2)C(CC)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C20H17Cl2NO2/c1-3-11(2)12-4-7-18-15(8-12)16(20(24)25)10-19(23-18)14-6-5-13(21)9-17(14)22/h4-11H,3H2,1-2H3,(H,24,25)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1449 kcal/mol

Physical Properties
Molecular Weight: 373.259 g/mol	logS: -8.08661	SlogP: 5.0856	Reactive groups: 0

Topological Properties
Globularity: 0.0679571	Sterimol/B1: 3.47887	Sterimol/B2: 3.72963	Sterimol/B3: 4.98511
Sterimol/B4: 6.0177	Sterimol/L: 18.5857

Surface and Volume Properties
Accessible surface: 615.155	Positive charged surface: 278.017	Negative charged surface: 330.552	Volume: 340.25
Hydrophobic surface: 485.323	Hydrophilic surface: 129.832

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03071966
PUBCHEM-ZINC03757407