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MMsINC code: MMs01208589

Type: Ionized
Formula: C₁₇H₁₂Cl₂NO₂-

SMILES:

Clc1cc(ccc1)C(CC(=O)[O-])c1c2cc(Cl)ccc2[nH]c1

InChI:

InChI=1/C17H13Cl2NO2/c18-11-3-1-2-10(6-11)13(8-17(21)22)15-9-20-16-5-4-12(19)7-14(15)16/h1-7,9,13,20H,8H2,(H,21,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.841 kcal/mol

Physical Properties
Molecular Weight: 333.194 g/mol	logS: -4.95906	SlogP: 3.7466	Reactive groups: 0

Topological Properties
Globularity: 0.290263	Sterimol/B1: 2.42166	Sterimol/B2: 4.37049	Sterimol/B3: 5.81765
Sterimol/B4: 7.04122	Sterimol/L: 12.341

Surface and Volume Properties
Accessible surface: 528.284	Positive charged surface: 204.672	Negative charged surface: 319.945	Volume: 291.25
Hydrophobic surface: 404.215	Hydrophilic surface: 124.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs01208588
COMGENEX-ZINC06776375