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MMsINC code: MMs01701023

Type: Ionized
Formula: C₁₇H₁₁Cl₂N₂O₄-

SMILES:

Clc1c(N2C(=O)C(Nc3ccc(cc3)C(=O)[O-])CC2=O)cccc1Cl

InChI:

InChI=1/C17H12Cl2N2O4/c18-11-2-1-3-13(15(11)19)21-14(22)8-12(16(21)23)20-10-6-4-9(5-7-10)17(24)25/h1-7,12,20H,8H2,(H,24,25)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2276 kcal/mol

Physical Properties
Molecular Weight: 378.191 g/mol	logS: -5.18828	SlogP: 2.1009	Reactive groups: 0

Topological Properties
Globularity: 0.0942921	Sterimol/B1: 2.30496	Sterimol/B2: 4.6731	Sterimol/B3: 5.34588
Sterimol/B4: 5.63841	Sterimol/L: 16.7601

Surface and Volume Properties
Accessible surface: 568.979	Positive charged surface: 227.769	Negative charged surface: 341.21	Volume: 312.25
Hydrophobic surface: 411.288	Hydrophilic surface: 157.691

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

search links for this molecule:

Parent related molecule:

MMs01701022
ENAMINE-ZINC06831202