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MMsINC code: MMs00930735

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₄-

SMILES:

Clc1ccc(cc1)C1N(N=C(C1)c1ccc(OC)cc1)C(=O)CCC(=O)[O-]

InChI:

InChI=1/C20H19ClN2O4/c1-27-16-8-4-13(5-9-16)17-12-18(14-2-6-15(21)7-3-14)23(22-17)19(24)10-11-20(25)26/h2-9,18H,10-12H2,1H3,(H,25,26)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8734 kcal/mol

Physical Properties
Molecular Weight: 385.827 g/mol	logS: -4.56652	SlogP: 2.6519	Reactive groups: 0

Topological Properties
Globularity: 0.0975563	Sterimol/B1: 4.18548	Sterimol/B2: 4.19332	Sterimol/B3: 7.03675
Sterimol/B4: 7.19218	Sterimol/L: 16.2192

Surface and Volume Properties
Accessible surface: 659.272	Positive charged surface: 363.88	Negative charged surface: 295.392	Volume: 353.25
Hydrophobic surface: 516.109	Hydrophilic surface: 143.163

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00930734
CHEMDIV-ZINC04175730