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MMsINC code: MMs02340070

Type: Ionized
Formula: C₁₈H₁₄Cl₂O₄-2

SMILES:

Clc1ccc(cc1)C(C(CC(=O)[O-])c1ccc(Cl)cc1)CC(=O)[O-]

InChI:

InChI=1/C18H16Cl2O4/c19-13-5-1-11(2-6-13)15(9-17(21)22)16(10-18(23)24)12-3-7-14(20)8-4-12/h1-8,15-16H,9-10H2,(H,21,22)(H,23,24)/p-2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7422 kcal/mol

Physical Properties
Molecular Weight: 365.212 g/mol	logS: -4.7434	SlogP: 2.1408	Reactive groups: 0

Topological Properties
Globularity: 0.323469	Sterimol/B1: 2.86713	Sterimol/B2: 4.98076	Sterimol/B3: 5.11939
Sterimol/B4: 5.821	Sterimol/L: 11.543

Surface and Volume Properties
Accessible surface: 555.189	Positive charged surface: 213.586	Negative charged surface: 341.602	Volume: 316.75
Hydrophobic surface: 389.194	Hydrophilic surface: 165.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs02340069
NCID-ZINC01713625