MMsINC Database Search


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MMsINC code: MMs02814046

Type: Neutral
Formula: C₂₀H₁₄Cl₂N₂O₃

SMILES:

Clc1c2c([nH]c(C(O)=O)c2\C=C\2/CCN(C/2=O)c2ccccc2)cc(Cl)c1

InChI:

InChI=1/C20H14Cl2N2O3/c21-12-9-15(22)17-14(18(20(26)27)23-16(17)10-12)8-11-6-7-24(19(11)25)13-4-2-1-3-5-13/h1-5,8-10,23H,6-7H2,(H,26,27)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8364 kcal/mol

Physical Properties
Molecular Weight: 401.249 g/mol	logS: -5.67585	SlogP: 4.9932	Reactive groups: 0

Topological Properties
Globularity: 0.113108	Sterimol/B1: 2.84072	Sterimol/B2: 2.9155	Sterimol/B3: 5.63886
Sterimol/B4: 7.00793	Sterimol/L: 17.1055

Surface and Volume Properties
Accessible surface: 589.722	Positive charged surface: 286.952	Negative charged surface: 298.442	Volume: 338.25
Hydrophobic surface: 487.944	Hydrophilic surface: 101.778

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.