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MMsINC code: MMs01283132

Type: Ionized
Formula: C₁₈H₁₃Cl₂N₂O₄-

SMILES:

Clc1c(N2C(=O)C(Nc3cc(ccc3C)C(=O)[O-])CC2=O)cccc1Cl

InChI:

InChI=1/C18H14Cl2N2O4/c1-9-5-6-10(18(25)26)7-12(9)21-13-8-15(23)22(17(13)24)14-4-2-3-11(19)16(14)20/h2-7,13,21H,8H2,1H3,(H,25,26)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0489 kcal/mol

Physical Properties
Molecular Weight: 392.218 g/mol	logS: -5.34875	SlogP: 2.40932	Reactive groups: 0

Topological Properties
Globularity: 0.194466	Sterimol/B1: 2.07549	Sterimol/B2: 3.62202	Sterimol/B3: 6.01376
Sterimol/B4: 7.96713	Sterimol/L: 14.4832

Surface and Volume Properties
Accessible surface: 586.457	Positive charged surface: 243.744	Negative charged surface: 342.713	Volume: 329.125
Hydrophobic surface: 434.937	Hydrophilic surface: 151.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01283131
ENAMINE-ZINC02662431